2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]phenyl]butanamide;1-(2-chloro-5-methylphenyl)-3-[(1,3-diethyl-5,6-dimethylbenzimidazol-2-ylidene)amino]urea;dodecyl 4-chloro-3-[[(Z)-(5-chloro-1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]benzoate;dodecyl 4-chloro-3-[[(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]benzoate

C121H162Cl7N21O10 — CID 91130625

IUPAC2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]phenyl]butanamide;1-(2-chloro-5-methylphenyl)-3-[(1,3-diethyl-5,6-dimethylbenzimidazol-2-ylidene)amino]urea;dodecyl 4-chloro-3-[[(Z)-(5-chloro-1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]benzoate;dodecyl 4-chloro-3-[[(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]benzoate
SMILESCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(Cl)c(NC(=O)NN=c2n(CC)c3ccccc3n2CC)c1.CCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)N/N=c2/n(CC)c3ccc(Cl)cc3n2CC)c1.CCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)NN=c2n(CC)c3cc(Cl)c(Cl)cc3n2CC)c1.CCn1c(=NNC(=O)Nc2cc(C)ccc2Cl)n(CC)c2cc(C)c(C)cc21
InChIInChI=1S/C38H51ClN6O3.C31H42Cl3N5O3.C31H43Cl2N5O3.C21H26ClN5O/c1-10-32(48-33-22-19-25(37(6,7)11-2)23-27(33)38(8,9)12-3)34(46)40-26-20-21-28(39)29(24-26)41-35(47)42-43-36-44(13-4)30-17-15-16-18-31(30)45(36)14-5;1-4-7-8-9-10-11-12-13-14-15-18-42-29(40)22-16-17-23(32)26(19-22)35-30(41)36-37-31-38(5-2)27-20-24(33)25(34)21-28(27)39(31)6-3;1-4-7-8-9-10-11-12-13-14-15-20-41-29(39)23-16-18-25(33)26(21-23)34-30(40)35-36-31-37(5-2)27-19-17-24(32)22-28(27)38(31)6-3;1-6-26-18-11-14(4)15(5)12-19(18)27(7-2)21(26)25-24-20(28)23-17-10-13(3)8-9-16(17)22/h15-24,32H,10-14H2,1-9H3,(H,40,46)(H2,41,42,47);16-17,19-21H,4-15,18H2,1-3H3,(H2,35,36,41);16-19,21-22H,4-15,20H2,1-3H3,(H2,34,35,40);8-12H,6-7H2,1-5H3,(H2,23,24,28)/b;;36-31-;
InChIKeyMFSKRTNHBKCYAJ-PLSHULSASA-N
MW2318.93 g/mol
LogP31.31
Rot. Bonds49

About 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]phenyl]butanamide;1-(2-chloro-5-methylphenyl)-3-[(1,3-diethyl-5,6-dimethylbenzimidazol-2-ylidene)amino]urea;dodecyl 4-chloro-3-[[(Z)-(5-chloro-1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]benzoate;dodecyl 4-chloro-3-[[(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]benzoate

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]phenyl]butanamide;1-(2-chloro-5-methylphenyl)-3-[(1,3-diethyl-5,6-dimethylbenzimidazol-2-ylidene)amino]urea;dodecyl 4-chloro-3-[[(Z)-(5-chloro-1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]benzoate;dodecyl 4-chloro-3-[[(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]benzoate (PubChem CID 91130625) has the molecular formula C121H162Cl7N21O10 and a molecular weight of 2318.93 g/mol. Its IUPAC name is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]phenyl]butanamide;1-(2-chloro-5-methylphenyl)-3-[(1,3-diethyl-5,6-dimethylbenzimidazol-2-ylidene)amino]urea;dodecyl 4-chloro-3-[[(Z)-(5-chloro-1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]benzoate;dodecyl 4-chloro-3-[[(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]benzoate.

Molecular Properties

Compound Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]phenyl]butanamide;1-(2-chloro-5-methylphenyl)-3-[(1,3-diethyl-5,6-dimethylbenzimidazol-2-ylidene)amino]urea;dodecyl 4-chloro-3-[[(Z)-(5-chloro-1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]benzoate;dodecyl 4-chloro-3-[[(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]benzoate
PubChem CID91130625
Molecular FormulaC121H162Cl7N21O10
Molecular Weight2318.93 g/mol
Exact Mass2314.06
IUPAC Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]phenyl]butanamide;1-(2-chloro-5-methylphenyl)-3-[(1,3-diethyl-5,6-dimethylbenzimidazol-2-ylidene)amino]urea;dodecyl 4-chloro-3-[[(Z)-(5-chloro-1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]benzoate;dodecyl 4-chloro-3-[[(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]benzoate
SMILESCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(Cl)c(NC(=O)NN=c2n(CC)c3ccccc3n2CC)c1.CCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)N/N=c2/n(CC)c3ccc(Cl)cc3n2CC)c1.CCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)NN=c2n(CC)c3cc(Cl)c(Cl)cc3n2CC)c1.CCn1c(=NNC(=O)Nc2cc(C)ccc2Cl)n(CC)c2cc(C)c(C)cc21
InChIInChI=1S/C38H51ClN6O3.C31H42Cl3N5O3.C31H43Cl2N5O3.C21H26ClN5O/c1-10-32(48-33-22-19-25(37(6,7)11-2)23-27(33)38(8,9)12-3)34(46)40-26-20-21-28(39)29(24-26)41-35(47)42-43-36-44(13-4)30-17-15-16-18-31(30)45(36)14-5;1-4-7-8-9-10-11-12-13-14-15-18-42-29(40)22-16-17-23(32)26(19-22)35-30(41)36-37-31-38(5-2)27-20-24(33)25(34)21-28(27)39(31)6-3;1-4-7-8-9-10-11-12-13-14-15-20-41-29(39)23-16-18-25(33)26(21-23)34-30(40)35-36-31-37(5-2)27-19-17-24(32)22-28(27)38(31)6-3;1-6-26-18-11-14(4)15(5)12-19(18)27(7-2)21(26)25-24-20(28)23-17-10-13(3)8-9-16(17)22/h15-24,32H,10-14H2,1-9H3,(H,40,46)(H2,41,42,47);16-17,19-21H,4-15,18H2,1-3H3,(H2,35,36,41);16-19,21-22H,4-15,20H2,1-3H3,(H2,34,35,40);8-12H,6-7H2,1-5H3,(H2,23,24,28)/b;;36-31-;
InChIKeyMFSKRTNHBKCYAJ-PLSHULSASA-N
XLogP31.31
TPSA344.33 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds49
Heavy Atoms159
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002318.93
LogP ≤ 531.31
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]phenyl]butanamide;1-(2-chloro-5-methylphenyl)-3-[(1,3-diethyl-5,6-dimethylbenzimidazol-2-ylidene)amino]urea;dodecyl 4-chloro-3-[[(Z)-(5-chloro-1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]benzoate;dodecyl 4-chloro-3-[[(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]benzoate with MolForge

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Related Compounds

2-[4-tert-butyl-2-(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]phenyl]butanamide
CID 20580508
(2S)-N-(3-amino-4-chlorophenyl)-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide
CID 92846699
N-[3-[[4-[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]sulfanyl-2-(2,4-dichlorophenyl)-3-oxo-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide
CID 90875947
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[3-(2-methyl-1,3-dithiolan-2-yl)-3-oxopropanoyl]amino]phenyl]butanamide
CID 139624753
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-[[4-[[5-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chloroanilino]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]-phenylmethyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]butanamide
CID 23454198
2-(1-benzyl-5-ethoxy-2,4-dioxopyrrolidin-3-yl)-N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-3-oxopentanamide
CID 22085941
2-(1-benzyl-3-oxido-5-oxo-2-phenyltriazolidin-4-yl)-N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-3-oxopentanamide
CID 88694689
N-[3-[[2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-methoxyphenyl]octadecanamide;N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxobutanamide
CID 91020069
N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-4,4-dimethyl-3-oxopentanamide
CID 21447918
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]disulfanyl]phenyl]butanamide
CID 11828951
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]phenyl]butanamide
CID 21447911
N-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide
CID 54379502

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]phenyl]butanamide;1-(2-chloro-5-methylphenyl)-3-[(1,3-diethyl-5,6-dimethylbenzimidazol-2-ylidene)amino]urea;dodecyl 4-chloro-3-[[(Z)-(5-chloro-1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]benzoate;dodecyl 4-chloro-3-[[(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]benzoate?
The IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]phenyl]butanamide;1-(2-chloro-5-methylphenyl)-3-[(1,3-diethyl-5,6-dimethylbenzimidazol-2-ylidene)amino]urea;dodecyl 4-chloro-3-[[(Z)-(5-chloro-1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]benzoate;dodecyl 4-chloro-3-[[(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]benzoate (CID 91130625) is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]phenyl]butanamide;1-(2-chloro-5-methylphenyl)-3-[(1,3-diethyl-5,6-dimethylbenzimidazol-2-ylidene)amino]urea;dodecyl 4-chloro-3-[[(Z)-(5-chloro-1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]benzoate;dodecyl 4-chloro-3-[[(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]benzoate.
What is the SMILES notation for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]phenyl]butanamide;1-(2-chloro-5-methylphenyl)-3-[(1,3-diethyl-5,6-dimethylbenzimidazol-2-ylidene)amino]urea;dodecyl 4-chloro-3-[[(Z)-(5-chloro-1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]benzoate;dodecyl 4-chloro-3-[[(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]benzoate?
The canonical SMILES for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]phenyl]butanamide;1-(2-chloro-5-methylphenyl)-3-[(1,3-diethyl-5,6-dimethylbenzimidazol-2-ylidene)amino]urea;dodecyl 4-chloro-3-[[(Z)-(5-chloro-1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]benzoate;dodecyl 4-chloro-3-[[(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]benzoate is CCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(Cl)c(NC(=O)NN=c2n(CC)c3ccccc3n2CC)c1.CCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)N/N=c2/n(CC)c3ccc(Cl)cc3n2CC)c1.CCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)NN=c2n(CC)c3cc(Cl)c(Cl)cc3n2CC)c1.CCn1c(=NNC(=O)Nc2cc(C)ccc2Cl)n(CC)c2cc(C)c(C)cc21.
What is the InChIKey of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]phenyl]butanamide;1-(2-chloro-5-methylphenyl)-3-[(1,3-diethyl-5,6-dimethylbenzimidazol-2-ylidene)amino]urea;dodecyl 4-chloro-3-[[(Z)-(5-chloro-1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]benzoate;dodecyl 4-chloro-3-[[(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]benzoate?
The InChIKey is MFSKRTNHBKCYAJ-PLSHULSASA-N. The full InChI is InChI=1S/C38H51ClN6O3.C31H42Cl3N5O3.C31H43Cl2N5O3.C21H26ClN5O/c1-10-32(48-33-22-19-25(37(6,7)11-2)23-27(33)38(8,9)12-3)34(46)40-26-20-21-28(39)29(24-26)41-35(47)42-43-36-44(13-4)30-17-15-16-18-31(30)45(36)14-5;1-4-7-8-9-10-11-12-13-14-15-18-42-29(40)22-16-17-23(32)26(19-22)35-30(41)36-37-31-38(5-2)27-20-24(33)25(34)21-28(27)39(31)6-3;1-4-7-8-9-10-11-12-13-14-15-20-41-29(39)23-16-18-25(33)26(21-23)34-30(40)35-36-31-37(5-2)27-19-17-24(32)22-28(27)38(31)6-3;1-6-26-18-11-14(4)15(5)12-19(18)27(7-2)21(26)25-24-20(28)23-17-10-13(3)8-9-16(17)22/h15-24,32H,10-14H2,1-9H3,(H,40,46)(H2,41,42,47);16-17,19-21H,4-15,18H2,1-3H3,(H2,35,36,41);16-19,21-22H,4-15,20H2,1-3H3,(H2,34,35,40);8-12H,6-7H2,1-5H3,(H2,23,24,28)/b;;36-31-;.
What are the key properties of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]phenyl]butanamide;1-(2-chloro-5-methylphenyl)-3-[(1,3-diethyl-5,6-dimethylbenzimidazol-2-ylidene)amino]urea;dodecyl 4-chloro-3-[[(Z)-(5-chloro-1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]benzoate;dodecyl 4-chloro-3-[[(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]benzoate?
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]phenyl]butanamide;1-(2-chloro-5-methylphenyl)-3-[(1,3-diethyl-5,6-dimethylbenzimidazol-2-ylidene)amino]urea;dodecyl 4-chloro-3-[[(Z)-(5-chloro-1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]benzoate;dodecyl 4-chloro-3-[[(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]benzoate has a molecular weight of 2318.93 g/mol, XLogP of 31.31, 49 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]phenyl]butanamide;1-(2-chloro-5-methylphenyl)-3-[(1,3-diethyl-5,6-dimethylbenzimidazol-2-ylidene)amino]urea;dodecyl 4-chloro-3-[[(Z)-(5-chloro-1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]benzoate;dodecyl 4-chloro-3-[[(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]benzoate is sourced from PubChem (CID 91130625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).