N-[[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]methyl]prop-2-enamide

C20H21N3O — CID 16972214

IUPACN-[[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1nc2ccccc2n1Cc1cc(C)ccc1C
InChIInChI=1S/C20H21N3O/c1-4-20(24)21-12-19-22-17-7-5-6-8-18(17)23(19)13-16-11-14(2)9-10-15(16)3/h4-11H,1,12-13H2,2-3H3,(H,21,24)
InChIKeyLZDFWXQINBVEJN-UHFFFAOYSA-N
MW319.41 g/mol
LogP3.50
Rot. Bonds5

About N-[[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]methyl]prop-2-enamide

N-[[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]methyl]prop-2-enamide (PubChem CID 16972214) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is N-[[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]methyl]prop-2-enamide
PubChem CID16972214
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC NameN-[[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1nc2ccccc2n1Cc1cc(C)ccc1C
InChIInChI=1S/C20H21N3O/c1-4-20(24)21-12-19-22-17-7-5-6-8-18(17)23(19)13-16-11-14(2)9-10-15(16)3/h4-11H,1,12-13H2,2-3H3,(H,21,24)
InChIKeyLZDFWXQINBVEJN-UHFFFAOYSA-N
XLogP3.50
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.50
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

N-[3-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]propyl]prop-2-enamide
CID 16986719
N-[3-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]propyl]-2-(2-methylphenyl)acetamide
CID 16985043
N-[5-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]pentyl]prop-2-enamide
CID 16992206
1-[(2,5-dimethylphenyl)methyl]-2-ethylbenzimidazole
CID 962442
N-[5-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]pentyl]-2,2-dimethylpropanamide
CID 16988805
N-[[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]prop-2-enamide
CID 16972272
N-[(1-dodecylbenzimidazol-2-yl)methyl]prop-2-enamide
CID 16972208
N-[5-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]pentyl]butanamide
CID 16988157
4-bromo-N-[3-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]propyl]benzamide
CID 16984734
N-[3-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]propyl]pyridine-2-carboxamide
CID 16966196
N-[2-(1-ethylbenzimidazol-2-yl)ethyl]prop-2-enamide
CID 16980199
N-[2-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide
CID 19243098

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]methyl]prop-2-enamide?
The IUPAC name of N-[[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]methyl]prop-2-enamide (CID 16972214) is N-[[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]methyl]prop-2-enamide?
The canonical SMILES for N-[[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]methyl]prop-2-enamide is C=CC(=O)NCc1nc2ccccc2n1Cc1cc(C)ccc1C.
What is the InChIKey of N-[[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]methyl]prop-2-enamide?
The InChIKey is LZDFWXQINBVEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O/c1-4-20(24)21-12-19-22-17-7-5-6-8-18(17)23(19)13-16-11-14(2)9-10-15(16)3/h4-11H,1,12-13H2,2-3H3,(H,21,24).
What are the key properties of N-[[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]methyl]prop-2-enamide?
N-[[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]methyl]prop-2-enamide has a molecular weight of 319.41 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 16972214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).