2-methyl-N-[(1-prop-2-ynylbenzimidazol-2-yl)methyl]prop-2-enamide

C15H15N3O — CID 16972359

IUPAC2-methyl-N-[(1-prop-2-ynylbenzimidazol-2-yl)methyl]prop-2-enamide
SMILESC#CCn1c(CNC(=O)C(=C)C)nc2ccccc21
InChIInChI=1S/C15H15N3O/c1-4-9-18-13-8-6-5-7-12(13)17-14(18)10-16-15(19)11(2)3/h1,5-8H,2,9-10H2,3H3,(H,16,19)
InChIKeyBOIWNEDPTAGYST-UHFFFAOYSA-N
MW253.31 g/mol
LogP1.86
Rot. Bonds4

About 2-methyl-N-[(1-prop-2-ynylbenzimidazol-2-yl)methyl]prop-2-enamide

2-methyl-N-[(1-prop-2-ynylbenzimidazol-2-yl)methyl]prop-2-enamide (PubChem CID 16972359) has the molecular formula C15H15N3O and a molecular weight of 253.31 g/mol. Its IUPAC name is 2-methyl-N-[(1-prop-2-ynylbenzimidazol-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name2-methyl-N-[(1-prop-2-ynylbenzimidazol-2-yl)methyl]prop-2-enamide
PubChem CID16972359
Molecular FormulaC15H15N3O
Molecular Weight253.31 g/mol
Exact Mass253.12
IUPAC Name2-methyl-N-[(1-prop-2-ynylbenzimidazol-2-yl)methyl]prop-2-enamide
SMILESC#CCn1c(CNC(=O)C(=C)C)nc2ccccc21
InChIInChI=1S/C15H15N3O/c1-4-9-18-13-8-6-5-7-12(13)17-14(18)10-16-15(19)11(2)3/h1,5-8H,2,9-10H2,3H3,(H,16,19)
InChIKeyBOIWNEDPTAGYST-UHFFFAOYSA-N
XLogP1.86
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]methyl]-2-methylprop-2-enamide
CID 16972380
N-[(1-heptylbenzimidazol-2-yl)methyl]-2-methylprop-2-enamide
CID 16972365
N-[(1-dodecylbenzimidazol-2-yl)methyl]-2-methylprop-2-enamide
CID 16972370
N-[2-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide
CID 16980366
2-methyl-N-[[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]prop-2-enamide
CID 16972409
2-(2,5-dimethylphenoxy)-N-[(1-prop-2-ynylbenzimidazol-2-yl)methyl]acetamide
CID 16971234
N-[(1-prop-2-ynylbenzimidazol-2-yl)methyl]oxolane-2-carboxamide
CID 16973985
(Z)-N-[3-(1-prop-2-ynylbenzimidazol-2-yl)propyl]but-2-enamide
CID 16987027
2-methyl-N-[[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]methyl]prop-2-enamide
CID 16972415
N-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylprop-2-enamide
CID 16972479
N-[3-(1-ethylbenzimidazol-2-yl)propyl]-2-methylprop-2-enamide
CID 16986858
N-[[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylprop-2-enamide
CID 16972459

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1-prop-2-ynylbenzimidazol-2-yl)methyl]prop-2-enamide?
The IUPAC name of 2-methyl-N-[(1-prop-2-ynylbenzimidazol-2-yl)methyl]prop-2-enamide (CID 16972359) is 2-methyl-N-[(1-prop-2-ynylbenzimidazol-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for 2-methyl-N-[(1-prop-2-ynylbenzimidazol-2-yl)methyl]prop-2-enamide?
The canonical SMILES for 2-methyl-N-[(1-prop-2-ynylbenzimidazol-2-yl)methyl]prop-2-enamide is C#CCn1c(CNC(=O)C(=C)C)nc2ccccc21.
What is the InChIKey of 2-methyl-N-[(1-prop-2-ynylbenzimidazol-2-yl)methyl]prop-2-enamide?
The InChIKey is BOIWNEDPTAGYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O/c1-4-9-18-13-8-6-5-7-12(13)17-14(18)10-16-15(19)11(2)3/h1,5-8H,2,9-10H2,3H3,(H,16,19).
What are the key properties of 2-methyl-N-[(1-prop-2-ynylbenzimidazol-2-yl)methyl]prop-2-enamide?
2-methyl-N-[(1-prop-2-ynylbenzimidazol-2-yl)methyl]prop-2-enamide has a molecular weight of 253.31 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1-prop-2-ynylbenzimidazol-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 16972359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).