N-[2-(5-chloro-1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide

C13H14ClN3O — CID 166408298

IUPACN-[2-(5-chloro-1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide
SMILESC=CC(=O)NCCc1nc2cc(Cl)ccc2n1C
InChIInChI=1S/C13H14ClN3O/c1-3-13(18)15-7-6-12-16-10-8-9(14)4-5-11(10)17(12)2/h3-5,8H,1,6-7H2,2H3,(H,15,18)
InChIKeyCISIAMHSRDUFEA-UHFFFAOYSA-N
MW263.73 g/mol
LogP2.07
Rot. Bonds4

About N-[2-(5-chloro-1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide

N-[2-(5-chloro-1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide (PubChem CID 166408298) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is N-[2-(5-chloro-1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-(5-chloro-1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide
PubChem CID166408298
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC NameN-[2-(5-chloro-1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide
SMILESC=CC(=O)NCCc1nc2cc(Cl)ccc2n1C
InChIInChI=1S/C13H14ClN3O/c1-3-13(18)15-7-6-12-16-10-8-9(14)4-5-11(10)17(12)2/h3-5,8H,1,6-7H2,2H3,(H,15,18)
InChIKeyCISIAMHSRDUFEA-UHFFFAOYSA-N
XLogP2.07
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[2-(5-chloro-1-methylbenzimidazol-2-yl)ethyl]-2-(dimethylamino)-3-methylbutanamide
CID 86779822
2-(5-chloro-1-methylbenzimidazol-2-yl)-N-ethylethanamine
CID 62327428
N-[2-(5-chloro-1-methylbenzimidazol-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 75425810
N-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]propanamide
CID 166226192
2-(5-chloro-1-methylbenzimidazol-2-yl)ethanamine;dihydrochloride
CID 71308073
1-[2-(5-chloro-1-methylbenzimidazol-2-yl)ethyl]-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea
CID 84587432
3-(5-chloro-1-methylbenzimidazol-2-yl)-N-propan-2-ylpropan-1-amine
CID 60837982
3-[(5-chloro-1-methylbenzimidazol-2-yl)methyl-methylamino]propanoic acid
CID 119912291
3-(5-chloro-1-methylbenzimidazol-2-yl)-2,2-dimethylpropanoic acid
CID 84640275
N-[2-(1-ethylbenzimidazol-2-yl)ethyl]prop-2-enamide
CID 16980199
N-[2-(1,5-dimethylbenzimidazol-2-yl)ethyl]-2,3-dihydroxy-3-methylbutanamide
CID 154843835
N-[2-[5-[(2-chlorobenzoyl)amino]-1-methylbenzimidazol-2-yl]ethyl]-2-fluorobenzamide
CID 50751454

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide?
The IUPAC name of N-[2-(5-chloro-1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide (CID 166408298) is N-[2-(5-chloro-1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide.
What is the SMILES notation for N-[2-(5-chloro-1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide?
The canonical SMILES for N-[2-(5-chloro-1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide is C=CC(=O)NCCc1nc2cc(Cl)ccc2n1C.
What is the InChIKey of N-[2-(5-chloro-1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide?
The InChIKey is CISIAMHSRDUFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O/c1-3-13(18)15-7-6-12-16-10-8-9(14)4-5-11(10)17(12)2/h3-5,8H,1,6-7H2,2H3,(H,15,18).
What are the key properties of N-[2-(5-chloro-1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide?
N-[2-(5-chloro-1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide has a molecular weight of 263.73 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 166408298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).