1H-benzimidazol-2-ylmethyl 4-[(4-chlorobenzoyl)amino]butanoate

C19H18ClN3O3 — CID 4884043

IUPAC1H-benzimidazol-2-ylmethyl 4-[(4-chlorobenzoyl)amino]butanoate
SMILESO=C(CCCNC(=O)c1ccc(Cl)cc1)OCc1nc2ccccc2[nH]1
InChIInChI=1S/C19H18ClN3O3/c20-14-9-7-13(8-10-14)19(25)21-11-3-6-18(24)26-12-17-22-15-4-1-2-5-16(15)23-17/h1-2,4-5,7-10H,3,6,11-12H2,(H,21,25)(H,22,23)
InChIKeyKIXRPMFGOUWHMP-UHFFFAOYSA-N
MW371.82 g/mol
LogP3.47
Rot. Bonds7

About 1H-benzimidazol-2-ylmethyl 4-[(4-chlorobenzoyl)amino]butanoate

1H-benzimidazol-2-ylmethyl 4-[(4-chlorobenzoyl)amino]butanoate (PubChem CID 4884043) has the molecular formula C19H18ClN3O3 and a molecular weight of 371.82 g/mol. Its IUPAC name is 1H-benzimidazol-2-ylmethyl 4-[(4-chlorobenzoyl)amino]butanoate.

Molecular Properties

Compound Name1H-benzimidazol-2-ylmethyl 4-[(4-chlorobenzoyl)amino]butanoate
PubChem CID4884043
Molecular FormulaC19H18ClN3O3
Molecular Weight371.82 g/mol
Exact Mass371.10
IUPAC Name1H-benzimidazol-2-ylmethyl 4-[(4-chlorobenzoyl)amino]butanoate
SMILESO=C(CCCNC(=O)c1ccc(Cl)cc1)OCc1nc2ccccc2[nH]1
InChIInChI=1S/C19H18ClN3O3/c20-14-9-7-13(8-10-14)19(25)21-11-3-6-18(24)26-12-17-22-15-4-1-2-5-16(15)23-17/h1-2,4-5,7-10H,3,6,11-12H2,(H,21,25)(H,22,23)
InChIKeyKIXRPMFGOUWHMP-UHFFFAOYSA-N
XLogP3.47
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 2535737
N'-[3-(1H-benzimidazol-2-yl)propanoyl]-4-chlorobenzohydrazide
CID 27449168
N-[4-[2-(1H-benzimidazol-2-yl)ethylamino]-4-oxobutyl]benzamide
CID 32757779
N-[3-(1H-benzimidazol-2-yl)propyl]-4-methylbenzamide
CID 134032779
4-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]benzamide
CID 110462612
1H-benzimidazol-2-ylmethyl 2-sulfanylacetate
CID 168757870
1H-benzimidazol-2-ylmethyl propanoate
CID 20738516
N-[1-[3-(1H-benzimidazol-2-yl)propylamino]-1-oxo-3-phenylpropan-2-yl]-4-chlorobenzamide
CID 55461044
N-[2-(1H-benzimidazol-2-yl)ethyl]-4-butoxybenzamide
CID 4917285
N-[1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 17449230
4-[2-(1H-benzimidazol-2-yl)ethyl]-N-(3-ethoxypropyl)benzamide
CID 50789489
N-[(2S)-1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 25339429

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-2-ylmethyl 4-[(4-chlorobenzoyl)amino]butanoate?
The IUPAC name of 1H-benzimidazol-2-ylmethyl 4-[(4-chlorobenzoyl)amino]butanoate (CID 4884043) is 1H-benzimidazol-2-ylmethyl 4-[(4-chlorobenzoyl)amino]butanoate.
What is the SMILES notation for 1H-benzimidazol-2-ylmethyl 4-[(4-chlorobenzoyl)amino]butanoate?
The canonical SMILES for 1H-benzimidazol-2-ylmethyl 4-[(4-chlorobenzoyl)amino]butanoate is O=C(CCCNC(=O)c1ccc(Cl)cc1)OCc1nc2ccccc2[nH]1.
What is the InChIKey of 1H-benzimidazol-2-ylmethyl 4-[(4-chlorobenzoyl)amino]butanoate?
The InChIKey is KIXRPMFGOUWHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3/c20-14-9-7-13(8-10-14)19(25)21-11-3-6-18(24)26-12-17-22-15-4-1-2-5-16(15)23-17/h1-2,4-5,7-10H,3,6,11-12H2,(H,21,25)(H,22,23).
What are the key properties of 1H-benzimidazol-2-ylmethyl 4-[(4-chlorobenzoyl)amino]butanoate?
1H-benzimidazol-2-ylmethyl 4-[(4-chlorobenzoyl)amino]butanoate has a molecular weight of 371.82 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-2-ylmethyl 4-[(4-chlorobenzoyl)amino]butanoate is sourced from PubChem (CID 4884043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).