methyl 6-(2-chloro-4-methylphenyl)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzimidazole-4-carboxylate

C24H28ClN3O4 — CID 166519198

IUPACmethyl 6-(2-chloro-4-methylphenyl)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzimidazole-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C)cc2Cl)cc2ncn(CCCNC(=O)OC(C)(C)C)c12
InChIInChI=1S/C24H28ClN3O4/c1-15-7-8-17(19(25)11-15)16-12-18(22(29)31-5)21-20(13-16)27-14-28(21)10-6-9-26-23(30)32-24(2,3)4/h7-8,11-14H,6,9-10H2,1-5H3,(H,26,30)
InChIKeyVVCVSQRYRYIIDA-UHFFFAOYSA-N
MW457.96 g/mol
LogP5.37
Rot. Bonds6

About methyl 6-(2-chloro-4-methylphenyl)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzimidazole-4-carboxylate

methyl 6-(2-chloro-4-methylphenyl)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzimidazole-4-carboxylate (PubChem CID 166519198) has the molecular formula C24H28ClN3O4 and a molecular weight of 457.96 g/mol. Its IUPAC name is methyl 6-(2-chloro-4-methylphenyl)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2-chloro-4-methylphenyl)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzimidazole-4-carboxylate
PubChem CID166519198
Molecular FormulaC24H28ClN3O4
Molecular Weight457.96 g/mol
Exact Mass457.18
IUPAC Namemethyl 6-(2-chloro-4-methylphenyl)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzimidazole-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C)cc2Cl)cc2ncn(CCCNC(=O)OC(C)(C)C)c12
InChIInChI=1S/C24H28ClN3O4/c1-15-7-8-17(19(25)11-15)16-12-18(22(29)31-5)21-20(13-16)27-14-28(21)10-6-9-26-23(30)32-24(2,3)4/h7-8,11-14H,6,9-10H2,1-5H3,(H,26,30)
InChIKeyVVCVSQRYRYIIDA-UHFFFAOYSA-N
XLogP5.37
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.96
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 6-(2-chloro-4-methylphenyl)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzimidazole-4-carboxylate with MolForge

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Related Compounds

methyl 5-methyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-3-carboxylate
CID 70118140
tert-butyl N-(4-imidazo[4,5-b]pyridin-3-ylbutyl)carbamate
CID 23562613
methyl 5-chloro-4-(3-methylphenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-3-carboxylate
CID 123950815
(2R)-3-[3-chloro-4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]-2-hydroxypropanoic acid
CID 129250706
methyl 2-(benzylamino)-6-(2-chloro-4-methylphenyl)-1H-benzimidazole-4-carboxylate
CID 166521707
tert-butyl N-[3-[5-chloro-6-(2-fluorophenyl)indazol-2-yl]propyl]carbamate
CID 172698350
1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazole-2-sulfonic acid
CID 164578125
methyl 2-hydroxy-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate
CID 3316729
tert-butyl N-[2-[(2-chloro-6-methylquinazolin-4-yl)amino]ethyl]carbamate
CID 86691423
methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-oxoisoquinoline-7-carboxylate
CID 67282042
tert-butyl N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]carbamate
CID 115695358
acetylene;1-bromo-4-methylbenzene;tert-butyl N-(3-chloropropyl)carbamate;ethane
CID 143297338

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2-chloro-4-methylphenyl)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzimidazole-4-carboxylate?
The IUPAC name of methyl 6-(2-chloro-4-methylphenyl)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzimidazole-4-carboxylate (CID 166519198) is methyl 6-(2-chloro-4-methylphenyl)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 6-(2-chloro-4-methylphenyl)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzimidazole-4-carboxylate?
The canonical SMILES for methyl 6-(2-chloro-4-methylphenyl)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzimidazole-4-carboxylate is COC(=O)c1cc(-c2ccc(C)cc2Cl)cc2ncn(CCCNC(=O)OC(C)(C)C)c12.
What is the InChIKey of methyl 6-(2-chloro-4-methylphenyl)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzimidazole-4-carboxylate?
The InChIKey is VVCVSQRYRYIIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O4/c1-15-7-8-17(19(25)11-15)16-12-18(22(29)31-5)21-20(13-16)27-14-28(21)10-6-9-26-23(30)32-24(2,3)4/h7-8,11-14H,6,9-10H2,1-5H3,(H,26,30).
What are the key properties of methyl 6-(2-chloro-4-methylphenyl)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzimidazole-4-carboxylate?
methyl 6-(2-chloro-4-methylphenyl)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzimidazole-4-carboxylate has a molecular weight of 457.96 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2-chloro-4-methylphenyl)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzimidazole-4-carboxylate is sourced from PubChem (CID 166519198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).