N-[(1-hexadecylbenzimidazol-2-yl)methyl]butanamide

C28H47N3O — CID 16968866

IUPACN-[(1-hexadecylbenzimidazol-2-yl)methyl]butanamide
SMILESCCCCCCCCCCCCCCCCn1c(CNC(=O)CCC)nc2ccccc21
InChIInChI=1S/C28H47N3O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-23-31-26-22-18-17-21-25(26)30-27(31)24-29-28(32)20-4-2/h17-18,21-22H,3-16,19-20,23-24H2,1-2H3,(H,29,32)
InChIKeyLNHJHVBVENCJDX-UHFFFAOYSA-N
MW441.70 g/mol
LogP7.93
Rot. Bonds19

About N-[(1-hexadecylbenzimidazol-2-yl)methyl]butanamide

N-[(1-hexadecylbenzimidazol-2-yl)methyl]butanamide (PubChem CID 16968866) has the molecular formula C28H47N3O and a molecular weight of 441.70 g/mol. Its IUPAC name is N-[(1-hexadecylbenzimidazol-2-yl)methyl]butanamide.

Molecular Properties

Compound NameN-[(1-hexadecylbenzimidazol-2-yl)methyl]butanamide
PubChem CID16968866
Molecular FormulaC28H47N3O
Molecular Weight441.70 g/mol
Exact Mass441.37
IUPAC NameN-[(1-hexadecylbenzimidazol-2-yl)methyl]butanamide
SMILESCCCCCCCCCCCCCCCCn1c(CNC(=O)CCC)nc2ccccc21
InChIInChI=1S/C28H47N3O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-23-31-26-22-18-17-21-25(26)30-27(31)24-29-28(32)20-4-2/h17-18,21-22H,3-16,19-20,23-24H2,1-2H3,(H,29,32)
InChIKeyLNHJHVBVENCJDX-UHFFFAOYSA-N
XLogP7.93
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.70
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-pentylbenzimidazol-2-yl)methyl]-3-phenylpropanamide
CID 16970596
N-[(1-nonylbenzimidazol-2-yl)methyl]acetamide
CID 17005899
N-[[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]butanamide
CID 16968967
2-ethyl-N-[(1-octadecylbenzimidazol-2-yl)methyl]butanamide
CID 17006363
N-[(1-hexadecylbenzimidazol-2-yl)methyl]-2-phenoxyacetamide
CID 16970928
N-[[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]methyl]butanamide
CID 16968918
N-[(1-dodecylbenzimidazol-2-yl)methyl]-2-methylprop-2-enamide
CID 16972370
N-[(1-dodecylbenzimidazol-2-yl)methyl]prop-2-enamide
CID 16972208
N-[(1-heptylbenzimidazol-2-yl)methyl]-2-methylprop-2-enamide
CID 16972365
N-[[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]methyl]butanamide
CID 16968923
N-[(1-dodecylbenzimidazol-2-yl)methyl]cyclopropanecarboxamide
CID 16969793
4-methyl-N-[(1-octylbenzimidazol-2-yl)methyl]benzamide
CID 17007109

Frequently Asked Questions

What is the IUPAC name of N-[(1-hexadecylbenzimidazol-2-yl)methyl]butanamide?
The IUPAC name of N-[(1-hexadecylbenzimidazol-2-yl)methyl]butanamide (CID 16968866) is N-[(1-hexadecylbenzimidazol-2-yl)methyl]butanamide.
What is the SMILES notation for N-[(1-hexadecylbenzimidazol-2-yl)methyl]butanamide?
The canonical SMILES for N-[(1-hexadecylbenzimidazol-2-yl)methyl]butanamide is CCCCCCCCCCCCCCCCn1c(CNC(=O)CCC)nc2ccccc21.
What is the InChIKey of N-[(1-hexadecylbenzimidazol-2-yl)methyl]butanamide?
The InChIKey is LNHJHVBVENCJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N3O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-23-31-26-22-18-17-21-25(26)30-27(31)24-29-28(32)20-4-2/h17-18,21-22H,3-16,19-20,23-24H2,1-2H3,(H,29,32).
What are the key properties of N-[(1-hexadecylbenzimidazol-2-yl)methyl]butanamide?
N-[(1-hexadecylbenzimidazol-2-yl)methyl]butanamide has a molecular weight of 441.70 g/mol, XLogP of 7.93, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-hexadecylbenzimidazol-2-yl)methyl]butanamide is sourced from PubChem (CID 16968866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).