(E)-3-(4-chlorophenyl)-2-methyl-N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]prop-2-enamide

C19H18ClN3O2 — CID 110617575

IUPAC(E)-3-(4-chlorophenyl)-2-methyl-N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]prop-2-enamide
SMILESC/C(=C\c1ccc(Cl)cc1)C(=O)NCCn1c(=O)[nH]c2ccccc21
InChIInChI=1S/C19H18ClN3O2/c1-13(12-14-6-8-15(20)9-7-14)18(24)21-10-11-23-17-5-3-2-4-16(17)22-19(23)25/h2-9,12H,10-11H2,1H3,(H,21,24)(H,22,25)/b13-12+
InChIKeyPKTFRYGQVSBYQF-OUKQBFOZSA-N
MW355.83 g/mol
LogP3.20
Rot. Bonds5

About (E)-3-(4-chlorophenyl)-2-methyl-N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]prop-2-enamide

(E)-3-(4-chlorophenyl)-2-methyl-N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]prop-2-enamide (PubChem CID 110617575) has the molecular formula C19H18ClN3O2 and a molecular weight of 355.83 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-2-methyl-N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-2-methyl-N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]prop-2-enamide
PubChem CID110617575
Molecular FormulaC19H18ClN3O2
Molecular Weight355.83 g/mol
Exact Mass355.11
IUPAC Name(E)-3-(4-chlorophenyl)-2-methyl-N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]prop-2-enamide
SMILESC/C(=C\c1ccc(Cl)cc1)C(=O)NCCn1c(=O)[nH]c2ccccc21
InChIInChI=1S/C19H18ClN3O2/c1-13(12-14-6-8-15(20)9-7-14)18(24)21-10-11-23-17-5-3-2-4-16(17)22-19(23)25/h2-9,12H,10-11H2,1H3,(H,21,24)(H,22,25)/b13-12+
InChIKeyPKTFRYGQVSBYQF-OUKQBFOZSA-N
XLogP3.20
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]benzamide
CID 110419732
N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]-2-phenylacetamide
CID 110400739
4-(3-chlorophenyl)-N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]butanamide
CID 110420297
3-(4-chlorophenyl)-3-methyl-N-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]butanamide
CID 110617647
phenyl N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]carbamate
CID 110400773
2-(2-methylprop-2-enyl)-1-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]guanidine
CID 111824841
2-(dimethylamino)-N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]-2-phenylacetamide
CID 110610901
N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]-3-phenylbutanamide
CID 110610902
3-[(4-chlorophenyl)methyl]-1H-benzimidazol-2-one
CID 4681038
6-(2-oxo-3H-benzimidazol-1-yl)hexylcarbamic acid
CID 21273383
(Z)-3-(4-chlorophenyl)-N-[3-(2-hydroxyethoxy)propyl]-2-methylprop-2-enamide
CID 110026658
2-(2-methoxyphenoxy)-N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]acetamide
CID 110400765

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-2-methyl-N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-2-methyl-N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]prop-2-enamide (CID 110617575) is (E)-3-(4-chlorophenyl)-2-methyl-N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-2-methyl-N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-2-methyl-N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]prop-2-enamide is C/C(=C\c1ccc(Cl)cc1)C(=O)NCCn1c(=O)[nH]c2ccccc21.
What is the InChIKey of (E)-3-(4-chlorophenyl)-2-methyl-N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]prop-2-enamide?
The InChIKey is PKTFRYGQVSBYQF-OUKQBFOZSA-N. The full InChI is InChI=1S/C19H18ClN3O2/c1-13(12-14-6-8-15(20)9-7-14)18(24)21-10-11-23-17-5-3-2-4-16(17)22-19(23)25/h2-9,12H,10-11H2,1H3,(H,21,24)(H,22,25)/b13-12+.
What are the key properties of (E)-3-(4-chlorophenyl)-2-methyl-N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]prop-2-enamide?
(E)-3-(4-chlorophenyl)-2-methyl-N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]prop-2-enamide has a molecular weight of 355.83 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-2-methyl-N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 110617575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).