2-[[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]carbamoyl]-5-phenylbenzoic acid

C27H26ClN5O3 — CID 134580713

IUPAC2-[[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]carbamoyl]-5-phenylbenzoic acid
SMILESN/C(CCl)=N/CCCC(NC(=O)c1ccc(-c2ccccc2)cc1C(=O)O)c1nc2ccccc2[nH]1
InChIInChI=1S/C27H26ClN5O3/c28-16-24(29)30-14-6-11-23(25-31-21-9-4-5-10-22(21)32-25)33-26(34)19-13-12-18(15-20(19)27(35)36)17-7-2-1-3-8-17/h1-5,7-10,12-13,15,23H,6,11,14,16H2,(H2,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeyMDUFXHLXFPIXPH-UHFFFAOYSA-N
MW503.99 g/mol
LogP4.78
Rot. Bonds10

About 2-[[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]carbamoyl]-5-phenylbenzoic acid

2-[[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]carbamoyl]-5-phenylbenzoic acid (PubChem CID 134580713) has the molecular formula C27H26ClN5O3 and a molecular weight of 503.99 g/mol. Its IUPAC name is 2-[[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]carbamoyl]-5-phenylbenzoic acid.

Molecular Properties

Compound Name2-[[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]carbamoyl]-5-phenylbenzoic acid
PubChem CID134580713
Molecular FormulaC27H26ClN5O3
Molecular Weight503.99 g/mol
Exact Mass503.17
IUPAC Name2-[[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]carbamoyl]-5-phenylbenzoic acid
SMILESN/C(CCl)=N/CCCC(NC(=O)c1ccc(-c2ccccc2)cc1C(=O)O)c1nc2ccccc2[nH]1
InChIInChI=1S/C27H26ClN5O3/c28-16-24(29)30-14-6-11-23(25-31-21-9-4-5-10-22(21)32-25)33-26(34)19-13-12-18(15-20(19)27(35)36)17-7-2-1-3-8-17/h1-5,7-10,12-13,15,23H,6,11,14,16H2,(H2,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeyMDUFXHLXFPIXPH-UHFFFAOYSA-N
XLogP4.78
TPSA133.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.99
LogP ≤ 54.78
H-Bond Donors ≤ 54
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

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-methoxy-3,5-dimethylbenzamide;ethane
CID 176698845
N-[4-(1-aminoprop-2-enylideneamino)-1-(1H-benzimidazol-2-yl)butyl]-4-phenylbenzamide
CID 176698881
N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide
CID 176698873
N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-2-ethyl-3-oxo-1H-isoindole-4-carboxamide
CID 134580870
2-[[4-[(1-amino-2-fluoroethylidene)amino]-1-(1-propan-2-ylbenzimidazol-2-yl)butyl]carbamoyl]-5-phenylbenzoic acid
CID 134580840
N-[(1S)-4-[(1-amino-2-chloropropylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-4-(4-ethynylphenyl)benzamide
CID 176698865
2-[[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-ethylbenzimidazol-2-yl)butyl]carbamoyl]-4-phenylbenzoic acid
CID 134580822
N-[(1S)-4-amino-1-(1H-benzimidazol-2-yl)butyl]benzamide
CID 166563053
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)-1-(1H-benzimidazol-2-yl)butyl]-2-fluorobenzamide
CID 948873
N-[(1S)-1-(1H-benzimidazol-2-yl)-8-fluoro-7-oxooctyl]benzamide
CID 142932537

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]carbamoyl]-5-phenylbenzoic acid?
The IUPAC name of 2-[[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]carbamoyl]-5-phenylbenzoic acid (CID 134580713) is 2-[[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]carbamoyl]-5-phenylbenzoic acid.
What is the SMILES notation for 2-[[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]carbamoyl]-5-phenylbenzoic acid?
The canonical SMILES for 2-[[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]carbamoyl]-5-phenylbenzoic acid is N/C(CCl)=N/CCCC(NC(=O)c1ccc(-c2ccccc2)cc1C(=O)O)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-[[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]carbamoyl]-5-phenylbenzoic acid?
The InChIKey is MDUFXHLXFPIXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN5O3/c28-16-24(29)30-14-6-11-23(25-31-21-9-4-5-10-22(21)32-25)33-26(34)19-13-12-18(15-20(19)27(35)36)17-7-2-1-3-8-17/h1-5,7-10,12-13,15,23H,6,11,14,16H2,(H2,29,30)(H,31,32)(H,33,34)(H,35,36).
What are the key properties of 2-[[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]carbamoyl]-5-phenylbenzoic acid?
2-[[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]carbamoyl]-5-phenylbenzoic acid has a molecular weight of 503.99 g/mol, XLogP of 4.78, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]carbamoyl]-5-phenylbenzoic acid is sourced from PubChem (CID 134580713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).