N-[1-(hexylcarbamoyl)benzimidazol-2-yl]-N-methylcarbamate

C16H21N4O3- — CID 57376670

IUPACN-[1-(hexylcarbamoyl)benzimidazol-2-yl]-N-methylcarbamate
SMILESCCCCCCNC(=O)n1c(N(C)C(=O)[O-])nc2ccccc21
InChIInChI=1S/C16H22N4O3/c1-3-4-5-8-11-17-15(21)20-13-10-7-6-9-12(13)18-14(20)19(2)16(22)23/h6-7,9-10H,3-5,8,11H2,1-2H3,(H,17,21)(H,22,23)/p-1
InChIKeyYLELXSGQPVESOK-UHFFFAOYSA-M
MW317.37 g/mol
LogP1.95
Rot. Bonds6

About N-[1-(hexylcarbamoyl)benzimidazol-2-yl]-N-methylcarbamate

N-[1-(hexylcarbamoyl)benzimidazol-2-yl]-N-methylcarbamate (PubChem CID 57376670) has the molecular formula C16H21N4O3- and a molecular weight of 317.37 g/mol. Its IUPAC name is N-[1-(hexylcarbamoyl)benzimidazol-2-yl]-N-methylcarbamate.

Molecular Properties

Compound NameN-[1-(hexylcarbamoyl)benzimidazol-2-yl]-N-methylcarbamate
PubChem CID57376670
Molecular FormulaC16H21N4O3-
Molecular Weight317.37 g/mol
Exact Mass317.16
IUPAC NameN-[1-(hexylcarbamoyl)benzimidazol-2-yl]-N-methylcarbamate
SMILESCCCCCCNC(=O)n1c(N(C)C(=O)[O-])nc2ccccc21
InChIInChI=1S/C16H22N4O3/c1-3-4-5-8-11-17-15(21)20-13-10-7-6-9-12(13)18-14(20)19(2)16(22)23/h6-7,9-10H,3-5,8,11H2,1-2H3,(H,17,21)(H,22,23)/p-1
InChIKeyYLELXSGQPVESOK-UHFFFAOYSA-M
XLogP1.95
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-methylbenzimidazole-1-carboxamide carbamate
CID 19876932
N-butyl-2-methylsulfanylbenzimidazole-1-carboxamide
CID 5096202
methyl N-[1-(5-aminopentylcarbamoyl)benzimidazol-2-yl]carbamate
CID 70848441
1-ethoxyethyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate
CID 18948009
N-[5-(1-pentylbenzimidazol-2-yl)pentyl]propanamide
CID 16987982
2-amino-N-ethylbenzimidazole-1-carboxamide
CID 12526522
N-[5-(1-hexadecylbenzimidazol-2-yl)pentyl]-2-methylpropanamide
CID 16988638
N-[3-(1-heptylbenzimidazol-2-yl)propyl]acetamide
CID 16980528
N-[5-(1-octadecylbenzimidazol-2-yl)pentyl]benzamide
CID 16989287
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
2-phenyl-N-[5-(1-undecylbenzimidazol-2-yl)pentyl]acetamide
CID 16993334

Frequently Asked Questions

What is the IUPAC name of N-[1-(hexylcarbamoyl)benzimidazol-2-yl]-N-methylcarbamate?
The IUPAC name of N-[1-(hexylcarbamoyl)benzimidazol-2-yl]-N-methylcarbamate (CID 57376670) is N-[1-(hexylcarbamoyl)benzimidazol-2-yl]-N-methylcarbamate.
What is the SMILES notation for N-[1-(hexylcarbamoyl)benzimidazol-2-yl]-N-methylcarbamate?
The canonical SMILES for N-[1-(hexylcarbamoyl)benzimidazol-2-yl]-N-methylcarbamate is CCCCCCNC(=O)n1c(N(C)C(=O)[O-])nc2ccccc21.
What is the InChIKey of N-[1-(hexylcarbamoyl)benzimidazol-2-yl]-N-methylcarbamate?
The InChIKey is YLELXSGQPVESOK-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H22N4O3/c1-3-4-5-8-11-17-15(21)20-13-10-7-6-9-12(13)18-14(20)19(2)16(22)23/h6-7,9-10H,3-5,8,11H2,1-2H3,(H,17,21)(H,22,23)/p-1.
What are the key properties of N-[1-(hexylcarbamoyl)benzimidazol-2-yl]-N-methylcarbamate?
N-[1-(hexylcarbamoyl)benzimidazol-2-yl]-N-methylcarbamate has a molecular weight of 317.37 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(hexylcarbamoyl)benzimidazol-2-yl]-N-methylcarbamate is sourced from PubChem (CID 57376670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).