N-[(1-heptylbenzimidazol-2-yl)methyl]-2-methylprop-2-enamide

C19H27N3O — CID 16972365

IUPACN-[(1-heptylbenzimidazol-2-yl)methyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCc1nc2ccccc2n1CCCCCCC
InChIInChI=1S/C19H27N3O/c1-4-5-6-7-10-13-22-17-12-9-8-11-16(17)21-18(22)14-20-19(23)15(2)3/h8-9,11-12H,2,4-7,10,13-14H2,1,3H3,(H,20,23)
InChIKeyLLCSFMNDHFROTP-UHFFFAOYSA-N
MW313.45 g/mol
LogP4.20
Rot. Bonds9

About N-[(1-heptylbenzimidazol-2-yl)methyl]-2-methylprop-2-enamide

N-[(1-heptylbenzimidazol-2-yl)methyl]-2-methylprop-2-enamide (PubChem CID 16972365) has the molecular formula C19H27N3O and a molecular weight of 313.45 g/mol. Its IUPAC name is N-[(1-heptylbenzimidazol-2-yl)methyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[(1-heptylbenzimidazol-2-yl)methyl]-2-methylprop-2-enamide
PubChem CID16972365
Molecular FormulaC19H27N3O
Molecular Weight313.45 g/mol
Exact Mass313.22
IUPAC NameN-[(1-heptylbenzimidazol-2-yl)methyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCc1nc2ccccc2n1CCCCCCC
InChIInChI=1S/C19H27N3O/c1-4-5-6-7-10-13-22-17-12-9-8-11-16(17)21-18(22)14-20-19(23)15(2)3/h8-9,11-12H,2,4-7,10,13-14H2,1,3H3,(H,20,23)
InChIKeyLLCSFMNDHFROTP-UHFFFAOYSA-N
XLogP4.20
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-dodecylbenzimidazol-2-yl)methyl]-2-methylprop-2-enamide
CID 16972370
N-[3-(1-hexylbenzimidazol-2-yl)propyl]-2-methylprop-2-enamide
CID 16986870
N-[(1-nonylbenzimidazol-2-yl)methyl]acetamide
CID 17005899
N-[5-(1-decylbenzimidazol-2-yl)pentyl]-2-methylprop-2-enamide
CID 16992361
2-methyl-N-[5-(1-undecylbenzimidazol-2-yl)pentyl]prop-2-enamide
CID 16992362
N-[(1-hexadecylbenzimidazol-2-yl)methyl]butanamide
CID 16968866
N-[(1-dodecylbenzimidazol-2-yl)methyl]prop-2-enamide
CID 16972208
2-ethyl-N-[(1-octadecylbenzimidazol-2-yl)methyl]butanamide
CID 17006363
N-[(1-dodecylbenzimidazol-2-yl)methyl]cyclopropanecarboxamide
CID 16969793
N-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylprop-2-enamide
CID 16972479
N-[(1-hexadecylbenzimidazol-2-yl)methyl]-2-phenoxyacetamide
CID 16970928
N-[3-(1-heptylbenzimidazol-2-yl)propyl]acetamide
CID 16980528

Frequently Asked Questions

What is the IUPAC name of N-[(1-heptylbenzimidazol-2-yl)methyl]-2-methylprop-2-enamide?
The IUPAC name of N-[(1-heptylbenzimidazol-2-yl)methyl]-2-methylprop-2-enamide (CID 16972365) is N-[(1-heptylbenzimidazol-2-yl)methyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[(1-heptylbenzimidazol-2-yl)methyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[(1-heptylbenzimidazol-2-yl)methyl]-2-methylprop-2-enamide is C=C(C)C(=O)NCc1nc2ccccc2n1CCCCCCC.
What is the InChIKey of N-[(1-heptylbenzimidazol-2-yl)methyl]-2-methylprop-2-enamide?
The InChIKey is LLCSFMNDHFROTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O/c1-4-5-6-7-10-13-22-17-12-9-8-11-16(17)21-18(22)14-20-19(23)15(2)3/h8-9,11-12H,2,4-7,10,13-14H2,1,3H3,(H,20,23).
What are the key properties of N-[(1-heptylbenzimidazol-2-yl)methyl]-2-methylprop-2-enamide?
N-[(1-heptylbenzimidazol-2-yl)methyl]-2-methylprop-2-enamide has a molecular weight of 313.45 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-heptylbenzimidazol-2-yl)methyl]-2-methylprop-2-enamide is sourced from PubChem (CID 16972365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).