N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-2-methoxy-3,5-dimethylbenzamide;ethane

C25H34ClN5O2 — CID 176698845

IUPACN-[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-2-methoxy-3,5-dimethylbenzamide;ethane
SMILESCC.COc1c(C)cc(C)cc1C(=O)NC(CCC/N=C(/N)CCl)c1nc2ccccc2[nH]1
InChIInChI=1S/C23H28ClN5O2.C2H6/c1-14-11-15(2)21(31-3)16(12-14)23(30)29-19(9-6-10-26-20(25)13-24)22-27-17-7-4-5-8-18(17)28-22;1-2/h4-5,7-8,11-12,19H,6,9-10,13H2,1-3H3,(H2,25,26)(H,27,28)(H,29,30);1-2H3
InChIKeyOPVVFNRTEOKZBU-UHFFFAOYSA-N
MW472.03 g/mol
LogP5.06
Rot. Bonds9

About N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-2-methoxy-3,5-dimethylbenzamide;ethane

N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-2-methoxy-3,5-dimethylbenzamide;ethane (PubChem CID 176698845) has the molecular formula C25H34ClN5O2 and a molecular weight of 472.03 g/mol. Its IUPAC name is N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-2-methoxy-3,5-dimethylbenzamide;ethane.

Molecular Properties

Compound NameN-[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-2-methoxy-3,5-dimethylbenzamide;ethane
PubChem CID176698845
Molecular FormulaC25H34ClN5O2
Molecular Weight472.03 g/mol
Exact Mass471.24
IUPAC NameN-[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-2-methoxy-3,5-dimethylbenzamide;ethane
SMILESCC.COc1c(C)cc(C)cc1C(=O)NC(CCC/N=C(/N)CCl)c1nc2ccccc2[nH]1
InChIInChI=1S/C23H28ClN5O2.C2H6/c1-14-11-15(2)21(31-3)16(12-14)23(30)29-19(9-6-10-26-20(25)13-24)22-27-17-7-4-5-8-18(17)28-22;1-2/h4-5,7-8,11-12,19H,6,9-10,13H2,1-3H3,(H2,25,26)(H,27,28)(H,29,30);1-2H3
InChIKeyOPVVFNRTEOKZBU-UHFFFAOYSA-N
XLogP5.06
TPSA105.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.03
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]carbamoyl]-5-phenylbenzoic acid
CID 134580713
4-amino-N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]benzamide;4-aminophenol
CID 176698834
N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-2-ethyl-3-oxo-1H-isoindole-4-carboxamide
CID 134580870
N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide
CID 176698873
N-[4-amino-1-(1H-benzimidazol-2-yl)butyl]-2,3,5-trimethylbenzamide;ethane;trifluoromethyl acetate
CID 176698921
N-[1-(1H-benzimidazol-2-yl)pentyl]-2,6-dimethoxybenzamide
CID 4963983
N-[(1S)-4-(1-aminopropylideneamino)-1-(1H-benzimidazol-2-yl)butyl]naphthalene-2-carboxamide;tert-butyl N-[(4S)-4-amino-4-(1H-benzimidazol-2-yl)butyl]carbamate;methane
CID 158762396
N-[(1S)-4-[(1-amino-2-chloropropylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-4-(4-ethynylphenyl)benzamide
CID 176698865
N-[4-(1-aminoprop-2-enylideneamino)-1-(1H-benzimidazol-2-yl)butyl]-4-phenylbenzamide
CID 176698881
N-[(1S)-4-amino-1-(1H-benzimidazol-2-yl)butyl]benzamide
CID 166563053
N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-(1-methylbenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide
CID 134580844
N-[(1S)-1-(1H-benzimidazol-2-yl)butyl]-2-fluorobenzamide
CID 948873

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-2-methoxy-3,5-dimethylbenzamide;ethane?
The IUPAC name of N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-2-methoxy-3,5-dimethylbenzamide;ethane (CID 176698845) is N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-2-methoxy-3,5-dimethylbenzamide;ethane.
What is the SMILES notation for N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-2-methoxy-3,5-dimethylbenzamide;ethane?
The canonical SMILES for N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-2-methoxy-3,5-dimethylbenzamide;ethane is CC.COc1c(C)cc(C)cc1C(=O)NC(CCC/N=C(/N)CCl)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-2-methoxy-3,5-dimethylbenzamide;ethane?
The InChIKey is OPVVFNRTEOKZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O2.C2H6/c1-14-11-15(2)21(31-3)16(12-14)23(30)29-19(9-6-10-26-20(25)13-24)22-27-17-7-4-5-8-18(17)28-22;1-2/h4-5,7-8,11-12,19H,6,9-10,13H2,1-3H3,(H2,25,26)(H,27,28)(H,29,30);1-2H3.
What are the key properties of N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-2-methoxy-3,5-dimethylbenzamide;ethane?
N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-2-methoxy-3,5-dimethylbenzamide;ethane has a molecular weight of 472.03 g/mol, XLogP of 5.06, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-2-methoxy-3,5-dimethylbenzamide;ethane is sourced from PubChem (CID 176698845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).