2-methyl-N-[2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide

C21H23N3O — CID 16980386

IUPAC2-methyl-N-[2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide
SMILESC=C(C)C(=O)NCCc1nc2ccccc2n1Cc1cccc(C)c1
InChIInChI=1S/C21H23N3O/c1-15(2)21(25)22-12-11-20-23-18-9-4-5-10-19(18)24(20)14-17-8-6-7-16(3)13-17/h4-10,13H,1,11-12,14H2,2-3H3,(H,22,25)
InChIKeyFZURQANDAAWHTD-UHFFFAOYSA-N
MW333.44 g/mol
LogP3.63
Rot. Bonds6

About 2-methyl-N-[2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide

2-methyl-N-[2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide (PubChem CID 16980386) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 2-methyl-N-[2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name2-methyl-N-[2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide
PubChem CID16980386
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name2-methyl-N-[2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide
SMILESC=C(C)C(=O)NCCc1nc2ccccc2n1Cc1cccc(C)c1
InChIInChI=1S/C21H23N3O/c1-15(2)21(25)22-12-11-20-23-18-9-4-5-10-19(18)24(20)14-17-8-6-7-16(3)13-17/h4-10,13H,1,11-12,14H2,2-3H3,(H,22,25)
InChIKeyFZURQANDAAWHTD-UHFFFAOYSA-N
XLogP3.63
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.63
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

2-methyl-N-[5-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]pentyl]prop-2-enamide
CID 16992370
4-methyl-N-[2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]ethyl]benzamide
CID 16976528
N-[2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]ethyl]cyclopropanecarboxamide
CID 16975159
N-[2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide
CID 16980397
2-methyl-N-[2-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16980424
N-[2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]ethyl]pyridine-3-carboxamide
CID 16964253
2-methyl-N-[2-[1-(3-phenylpropyl)benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16980409
N-[2-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide
CID 16980366
1-[(3-methylphenyl)methyl]-2-(2-phenylethyl)benzimidazole
CID 18878943
N-[2-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide
CID 16980393
N-[2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-methylbenzamide
CID 16977611
N-[2-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide
CID 16980416

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide?
The IUPAC name of 2-methyl-N-[2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide (CID 16980386) is 2-methyl-N-[2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide.
What is the SMILES notation for 2-methyl-N-[2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide?
The canonical SMILES for 2-methyl-N-[2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide is C=C(C)C(=O)NCCc1nc2ccccc2n1Cc1cccc(C)c1.
What is the InChIKey of 2-methyl-N-[2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide?
The InChIKey is FZURQANDAAWHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c1-15(2)21(25)22-12-11-20-23-18-9-4-5-10-19(18)24(20)14-17-8-6-7-16(3)13-17/h4-10,13H,1,11-12,14H2,2-3H3,(H,22,25).
What are the key properties of 2-methyl-N-[2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide?
2-methyl-N-[2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide has a molecular weight of 333.44 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide is sourced from PubChem (CID 16980386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).