N-(1H-benzimidazol-3-ium-2-ylmethyl)-3-(2-chlorophenyl)prop-2-enamide

C17H15ClN3O+ — CID 4087423

IUPACN-(1H-benzimidazol-3-ium-2-ylmethyl)-3-(2-chlorophenyl)prop-2-enamide
SMILESO=C(C=Cc1ccccc1Cl)NCc1[nH]c2ccccc2[nH+]1
InChIInChI=1S/C17H14ClN3O/c18-13-6-2-1-5-12(13)9-10-17(22)19-11-16-20-14-7-3-4-8-15(14)21-16/h1-10H,11H2,(H,19,22)(H,20,21)/p+1
InChIKeyKRBIMNHTRXGOPD-UHFFFAOYSA-O
MW312.78 g/mol
LogP2.96
Rot. Bonds4

About N-(1H-benzimidazol-3-ium-2-ylmethyl)-3-(2-chlorophenyl)prop-2-enamide

N-(1H-benzimidazol-3-ium-2-ylmethyl)-3-(2-chlorophenyl)prop-2-enamide (PubChem CID 4087423) has the molecular formula C17H15ClN3O+ and a molecular weight of 312.78 g/mol. Its IUPAC name is N-(1H-benzimidazol-3-ium-2-ylmethyl)-3-(2-chlorophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-3-ium-2-ylmethyl)-3-(2-chlorophenyl)prop-2-enamide
PubChem CID4087423
Molecular FormulaC17H15ClN3O+
Molecular Weight312.78 g/mol
Exact Mass312.09
IUPAC NameN-(1H-benzimidazol-3-ium-2-ylmethyl)-3-(2-chlorophenyl)prop-2-enamide
SMILESO=C(C=Cc1ccccc1Cl)NCc1[nH]c2ccccc2[nH+]1
InChIInChI=1S/C17H14ClN3O/c18-13-6-2-1-5-12(13)9-10-17(22)19-11-16-20-14-7-3-4-8-15(14)21-16/h1-10H,11H2,(H,19,22)(H,20,21)/p+1
InChIKeyKRBIMNHTRXGOPD-UHFFFAOYSA-O
XLogP2.96
TPSA59.03 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chlorophenyl)-N-prop-2-ynylprop-2-enamide
CID 131848081
(E)-3-(2-chlorophenyl)-N-[3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-2,2-dimethylpropyl]prop-2-enamide
CID 6258276
(Z)-3-(2-chlorophenyl)-N-[(2R)-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 129441523
3-(2-chlorophenyl)-N-undecylprop-2-enamide
CID 3474839
(E)-3-(2-chlorophenyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 9142549
3-(2-chlorophenyl)-N-(3-methylbutyl)prop-2-enamide
CID 2905028
(E)-3-(2-chlorophenyl)-N-[(1-thiophen-2-yltriazol-4-yl)methyl]prop-2-enamide
CID 122245696
(E)-3-(2-chlorophenyl)-N-[(2-thiophen-2-yl-3-pyridinyl)methyl]prop-2-enamide
CID 91625800
3-(2-chlorophenyl)-N-(3-hydroxypropylcarbamothioyl)prop-2-enamide
CID 4927202
N-[(2-chlorophenyl)methyl]-3-(1H-indol-3-yl)prop-2-enamide
CID 73338848
3-(2-chlorophenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 3702491
3-(2-chlorophenyl)-N-(3-hydroxybutyl)prop-2-enamide
CID 77037719

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-3-ium-2-ylmethyl)-3-(2-chlorophenyl)prop-2-enamide?
The IUPAC name of N-(1H-benzimidazol-3-ium-2-ylmethyl)-3-(2-chlorophenyl)prop-2-enamide (CID 4087423) is N-(1H-benzimidazol-3-ium-2-ylmethyl)-3-(2-chlorophenyl)prop-2-enamide.
What is the SMILES notation for N-(1H-benzimidazol-3-ium-2-ylmethyl)-3-(2-chlorophenyl)prop-2-enamide?
The canonical SMILES for N-(1H-benzimidazol-3-ium-2-ylmethyl)-3-(2-chlorophenyl)prop-2-enamide is O=C(C=Cc1ccccc1Cl)NCc1[nH]c2ccccc2[nH+]1.
What is the InChIKey of N-(1H-benzimidazol-3-ium-2-ylmethyl)-3-(2-chlorophenyl)prop-2-enamide?
The InChIKey is KRBIMNHTRXGOPD-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H14ClN3O/c18-13-6-2-1-5-12(13)9-10-17(22)19-11-16-20-14-7-3-4-8-15(14)21-16/h1-10H,11H2,(H,19,22)(H,20,21)/p+1.
What are the key properties of N-(1H-benzimidazol-3-ium-2-ylmethyl)-3-(2-chlorophenyl)prop-2-enamide?
N-(1H-benzimidazol-3-ium-2-ylmethyl)-3-(2-chlorophenyl)prop-2-enamide has a molecular weight of 312.78 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-3-ium-2-ylmethyl)-3-(2-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 4087423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).