(E)-N-(1H-benzimidazol-2-ylmethyl)but-2-enamide

C12H13N3O — CID 71627908

IUPAC(E)-N-(1H-benzimidazol-2-ylmethyl)but-2-enamide
SMILESC/C=C/C(=O)NCc1nc2ccccc2[nH]1
InChIInChI=1S/C12H13N3O/c1-2-5-12(16)13-8-11-14-9-6-3-4-7-10(9)15-11/h2-7H,8H2,1H3,(H,13,16)(H,14,15)/b5-2+
InChIKeyUYQKMUZCNGJFPN-GORDUTHDSA-N
MW215.26 g/mol
LogP1.76
Rot. Bonds3

About (E)-N-(1H-benzimidazol-2-ylmethyl)but-2-enamide

(E)-N-(1H-benzimidazol-2-ylmethyl)but-2-enamide (PubChem CID 71627908) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is (E)-N-(1H-benzimidazol-2-ylmethyl)but-2-enamide.

Molecular Properties

Compound Name(E)-N-(1H-benzimidazol-2-ylmethyl)but-2-enamide
PubChem CID71627908
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name(E)-N-(1H-benzimidazol-2-ylmethyl)but-2-enamide
SMILESC/C=C/C(=O)NCc1nc2ccccc2[nH]1
InChIInChI=1S/C12H13N3O/c1-2-5-12(16)13-8-11-14-9-6-3-4-7-10(9)15-11/h2-7H,8H2,1H3,(H,13,16)(H,14,15)/b5-2+
InChIKeyUYQKMUZCNGJFPN-GORDUTHDSA-N
XLogP1.76
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-N-(1H-benzimidazol-2-ylmethyl)but-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1H-benzimidazol-2-ylmethyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 78910043
N-(1H-benzimidazol-2-ylmethyl)-2-sulfanylacetamide
CID 58957158
ethyl N-(1H-benzimidazol-2-ylmethyl)carbamate
CID 18590006
1-(1H-benzimidazol-2-ylmethyl)-3-propylurea
CID 47120671
3-(1H-benzimidazol-2-ylmethyl)-1,1-diethylurea
CID 113223965
N-(1H-benzimidazol-2-ylmethyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 78769846
N-(1H-benzimidazol-2-ylmethyl)-2-(4-hydroxyphenyl)acetamide
CID 47008572
2-methylpropyl N-(1H-benzimidazol-2-ylmethyl)carbamate
CID 113220506
N-(1H-benzimidazol-2-ylmethyl)-2-methylsulfonylpropanamide
CID 112684952
N-(1H-benzimidazol-2-ylmethyl)-2-fluorobenzamide
CID 947655
N-(1H-benzimidazol-2-ylmethyl)thiophene-2-carboxamide
CID 751095
N-(1H-benzimidazol-2-ylmethyl)-4-[[4-(1H-benzimidazol-2-ylmethylamino)-4-oxobutyl]disulfanyl]butanamide
CID 118554955

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1H-benzimidazol-2-ylmethyl)but-2-enamide?
The IUPAC name of (E)-N-(1H-benzimidazol-2-ylmethyl)but-2-enamide (CID 71627908) is (E)-N-(1H-benzimidazol-2-ylmethyl)but-2-enamide.
What is the SMILES notation for (E)-N-(1H-benzimidazol-2-ylmethyl)but-2-enamide?
The canonical SMILES for (E)-N-(1H-benzimidazol-2-ylmethyl)but-2-enamide is C/C=C/C(=O)NCc1nc2ccccc2[nH]1.
What is the InChIKey of (E)-N-(1H-benzimidazol-2-ylmethyl)but-2-enamide?
The InChIKey is UYQKMUZCNGJFPN-GORDUTHDSA-N. The full InChI is InChI=1S/C12H13N3O/c1-2-5-12(16)13-8-11-14-9-6-3-4-7-10(9)15-11/h2-7H,8H2,1H3,(H,13,16)(H,14,15)/b5-2+.
What are the key properties of (E)-N-(1H-benzimidazol-2-ylmethyl)but-2-enamide?
(E)-N-(1H-benzimidazol-2-ylmethyl)but-2-enamide has a molecular weight of 215.26 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1H-benzimidazol-2-ylmethyl)but-2-enamide is sourced from PubChem (CID 71627908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).