hexadecyl N-(1H-benzimidazol-2-yl)carbamate

C24H39N3O2 — CID 140968781

IUPAChexadecyl N-(1H-benzimidazol-2-yl)carbamate
SMILESCCCCCCCCCCCCCCCCOC(=O)Nc1nc2ccccc2[nH]1
InChIInChI=1S/C24H39N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-29-24(28)27-23-25-21-18-15-16-19-22(21)26-23/h15-16,18-19H,2-14,17,20H2,1H3,(H2,25,26,27,28)
InChIKeyLCXOTVILKLLTMB-UHFFFAOYSA-N
MW401.60 g/mol
LogP7.59
Rot. Bonds16

About hexadecyl N-(1H-benzimidazol-2-yl)carbamate

hexadecyl N-(1H-benzimidazol-2-yl)carbamate (PubChem CID 140968781) has the molecular formula C24H39N3O2 and a molecular weight of 401.60 g/mol. Its IUPAC name is hexadecyl N-(1H-benzimidazol-2-yl)carbamate.

Molecular Properties

Compound Namehexadecyl N-(1H-benzimidazol-2-yl)carbamate
PubChem CID140968781
Molecular FormulaC24H39N3O2
Molecular Weight401.60 g/mol
Exact Mass401.30
IUPAC Namehexadecyl N-(1H-benzimidazol-2-yl)carbamate
SMILESCCCCCCCCCCCCCCCCOC(=O)Nc1nc2ccccc2[nH]1
InChIInChI=1S/C24H39N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-29-24(28)27-23-25-21-18-15-16-19-22(21)26-23/h15-16,18-19H,2-14,17,20H2,1H3,(H2,25,26,27,28)
InChIKeyLCXOTVILKLLTMB-UHFFFAOYSA-N
XLogP7.59
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.60
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

heptyl N-(6-butyl-1H-benzimidazol-2-yl)carbamate
CID 163361753
N-(1H-benzimidazol-2-yl)undecanamide
CID 5093764
butyl 2-(1H-benzimidazol-2-ylcarbamoylamino)acetate
CID 21405106
methyl N-(1H-benzimidazol-2-yl)carbamoperoxoate
CID 13411944
pentyl N-(5-methyl-6-oxo-4-phenyl-1H-pyrimidin-2-yl)carbamate
CID 136609072
dodecyl N-phenylcarbamate
CID 521818
(2S)-2-amino-N-(1H-benzimidazol-2-yl)-3-methylpentanamide
CID 63565252
N-(1H-benzimidazol-2-yl)-3-ethoxypropanamide
CID 63184543
N-(6-dodecoxy-1H-benzimidazol-2-yl)benzamide
CID 57099013
1H-benzimidazol-2-yl butyl carbonate
CID 174919281
N-(1H-benzimidazol-2-yl)-2-methylpentanamide
CID 60629405
(2-methylphenyl) N-(1H-benzimidazol-2-yl)carbamate
CID 139747232

Frequently Asked Questions

What is the IUPAC name of hexadecyl N-(1H-benzimidazol-2-yl)carbamate?
The IUPAC name of hexadecyl N-(1H-benzimidazol-2-yl)carbamate (CID 140968781) is hexadecyl N-(1H-benzimidazol-2-yl)carbamate.
What is the SMILES notation for hexadecyl N-(1H-benzimidazol-2-yl)carbamate?
The canonical SMILES for hexadecyl N-(1H-benzimidazol-2-yl)carbamate is CCCCCCCCCCCCCCCCOC(=O)Nc1nc2ccccc2[nH]1.
What is the InChIKey of hexadecyl N-(1H-benzimidazol-2-yl)carbamate?
The InChIKey is LCXOTVILKLLTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-29-24(28)27-23-25-21-18-15-16-19-22(21)26-23/h15-16,18-19H,2-14,17,20H2,1H3,(H2,25,26,27,28).
What are the key properties of hexadecyl N-(1H-benzimidazol-2-yl)carbamate?
hexadecyl N-(1H-benzimidazol-2-yl)carbamate has a molecular weight of 401.60 g/mol, XLogP of 7.59, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl N-(1H-benzimidazol-2-yl)carbamate is sourced from PubChem (CID 140968781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).