4-[3-[2-(1-methylbenzimidazol-2-yl)ethylamino]-3-oxoprop-1-enyl]benzoic acid

C20H19N3O3 — CID 91943240

IUPAC4-[3-[2-(1-methylbenzimidazol-2-yl)ethylamino]-3-oxoprop-1-enyl]benzoic acid
SMILESCn1c(CCNC(=O)C=Cc2ccc(C(=O)O)cc2)nc2ccccc21
InChIInChI=1S/C20H19N3O3/c1-23-17-5-3-2-4-16(17)22-18(23)12-13-21-19(24)11-8-14-6-9-15(10-7-14)20(25)26/h2-11H,12-13H2,1H3,(H,21,24)(H,25,26)
InChIKeyYGJIMVUXWFSASI-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.64
Rot. Bonds6

About 4-[3-[2-(1-methylbenzimidazol-2-yl)ethylamino]-3-oxoprop-1-enyl]benzoic acid

4-[3-[2-(1-methylbenzimidazol-2-yl)ethylamino]-3-oxoprop-1-enyl]benzoic acid (PubChem CID 91943240) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 4-[3-[2-(1-methylbenzimidazol-2-yl)ethylamino]-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[2-(1-methylbenzimidazol-2-yl)ethylamino]-3-oxoprop-1-enyl]benzoic acid
PubChem CID91943240
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name4-[3-[2-(1-methylbenzimidazol-2-yl)ethylamino]-3-oxoprop-1-enyl]benzoic acid
SMILESCn1c(CCNC(=O)C=Cc2ccc(C(=O)O)cc2)nc2ccccc21
InChIInChI=1S/C20H19N3O3/c1-23-17-5-3-2-4-16(17)22-18(23)12-13-21-19(24)11-8-14-6-9-15(10-7-14)20(25)26/h2-11H,12-13H2,1H3,(H,21,24)(H,25,26)
InChIKeyYGJIMVUXWFSASI-UHFFFAOYSA-N
XLogP2.64
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[2-(1-butylbenzimidazol-2-yl)ethyl]-3-phenylprop-2-enamide
CID 18888803
(E)-N-[2-[1-(3-methylbutyl)benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
CID 18888810
(E)-3-phenyl-N-[2-(1-undecylbenzimidazol-2-yl)ethyl]prop-2-enamide
CID 18889083
(E)-N-[2-(1-benzylbenzimidazol-2-yl)ethyl]-3-phenylprop-2-enamide
CID 18888843
(E)-3-phenyl-N-[2-[1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide
CID 18888947
(E)-N-[2-[1-(naphthalen-1-ylmethyl)benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
CID 18888991
1-tert-butyl-3-[2-(1-methylbenzimidazol-2-yl)ethyl]urea
CID 110747230
4-[3-[3-(1-methylbenzimidazol-2-yl)propylamino]-3-oxopropyl]benzoic acid
CID 119185805
(E)-N-[2-[1-[4-(2-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
CID 18889329
(E)-N-[2-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
CID 18889339
4-[(Z)-[[2-(1-methylbenzimidazol-2-yl)acetyl]hydrazinylidene]methyl]benzoic acid
CID 29171729
4-[(E)-[[2-(1-methylbenzimidazol-2-yl)acetyl]hydrazinylidene]methyl]benzoic acid
CID 18267442

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(1-methylbenzimidazol-2-yl)ethylamino]-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 4-[3-[2-(1-methylbenzimidazol-2-yl)ethylamino]-3-oxoprop-1-enyl]benzoic acid (CID 91943240) is 4-[3-[2-(1-methylbenzimidazol-2-yl)ethylamino]-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[3-[2-(1-methylbenzimidazol-2-yl)ethylamino]-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[3-[2-(1-methylbenzimidazol-2-yl)ethylamino]-3-oxoprop-1-enyl]benzoic acid is Cn1c(CCNC(=O)C=Cc2ccc(C(=O)O)cc2)nc2ccccc21.
What is the InChIKey of 4-[3-[2-(1-methylbenzimidazol-2-yl)ethylamino]-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is YGJIMVUXWFSASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-23-17-5-3-2-4-16(17)22-18(23)12-13-21-19(24)11-8-14-6-9-15(10-7-14)20(25)26/h2-11H,12-13H2,1H3,(H,21,24)(H,25,26).
What are the key properties of 4-[3-[2-(1-methylbenzimidazol-2-yl)ethylamino]-3-oxoprop-1-enyl]benzoic acid?
4-[3-[2-(1-methylbenzimidazol-2-yl)ethylamino]-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 349.39 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(1-methylbenzimidazol-2-yl)ethylamino]-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 91943240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).