N-[2-(butylcarbamoyl)-4-methylbenzimidazol-2-yl]carbamate

C14H17N4O3- — CID 18766597

IUPACN-[2-(butylcarbamoyl)-4-methylbenzimidazol-2-yl]carbamate
SMILESCCCCNC(=O)C1(NC(=O)[O-])N=c2cccc(C)c2=N1
InChIInChI=1S/C14H18N4O3/c1-3-4-8-15-12(19)14(18-13(20)21)16-10-7-5-6-9(2)11(10)17-14/h5-7,18H,3-4,8H2,1-2H3,(H,15,19)(H,20,21)/p-1
InChIKeyIOGGBPFKRQSNQO-UHFFFAOYSA-M
MW289.31 g/mol
LogP-1.25
Rot. Bonds5

About N-[2-(butylcarbamoyl)-4-methylbenzimidazol-2-yl]carbamate

N-[2-(butylcarbamoyl)-4-methylbenzimidazol-2-yl]carbamate (PubChem CID 18766597) has the molecular formula C14H17N4O3- and a molecular weight of 289.31 g/mol. Its IUPAC name is N-[2-(butylcarbamoyl)-4-methylbenzimidazol-2-yl]carbamate.

Molecular Properties

Compound NameN-[2-(butylcarbamoyl)-4-methylbenzimidazol-2-yl]carbamate
PubChem CID18766597
Molecular FormulaC14H17N4O3-
Molecular Weight289.31 g/mol
Exact Mass289.13
IUPAC NameN-[2-(butylcarbamoyl)-4-methylbenzimidazol-2-yl]carbamate
SMILESCCCCNC(=O)C1(NC(=O)[O-])N=c2cccc(C)c2=N1
InChIInChI=1S/C14H18N4O3/c1-3-4-8-15-12(19)14(18-13(20)21)16-10-7-5-6-9(2)11(10)17-14/h5-7,18H,3-4,8H2,1-2H3,(H,15,19)(H,20,21)/p-1
InChIKeyIOGGBPFKRQSNQO-UHFFFAOYSA-M
XLogP-1.25
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 5-1.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-(2-ethyl-6-methylphenyl)urea
CID 4278345
N-(2-ethylbenzimidazol-2-yl)carbamate
CID 21389831
N-butyl-2-(2,6-dimethylanilino)acetamide
CID 54818393
(2-amino-6-methylphenyl) N-butylcarbamate
CID 91044635
2-N-butyl-1-N-(2,3-dimethylphenyl)cyclopropane-1,2-dicarboxamide
CID 109131309
1-N-butyl-4-N-(2,3-dimethylphenyl)benzene-1,4-dicarboxamide
CID 109043741
butylurea;2-methylaniline
CID 175391906
[2-[butyl(methyl)carbamoyl]benzimidazol-2-yl]carbamic acid
CID 22754365
N-butyl-N'-[(2-methylphenyl)methyl]oxamide
CID 2174476
2-N,6-N-bis(butylcarbamoyl)pyridine-2,6-dicarboxamide
CID 139129379
1-N-butyl-3-N-(2,3-dimethylphenyl)benzene-1,3-dicarboxamide
CID 109051150
[2-(butylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2578092

Frequently Asked Questions

What is the IUPAC name of N-[2-(butylcarbamoyl)-4-methylbenzimidazol-2-yl]carbamate?
The IUPAC name of N-[2-(butylcarbamoyl)-4-methylbenzimidazol-2-yl]carbamate (CID 18766597) is N-[2-(butylcarbamoyl)-4-methylbenzimidazol-2-yl]carbamate.
What is the SMILES notation for N-[2-(butylcarbamoyl)-4-methylbenzimidazol-2-yl]carbamate?
The canonical SMILES for N-[2-(butylcarbamoyl)-4-methylbenzimidazol-2-yl]carbamate is CCCCNC(=O)C1(NC(=O)[O-])N=c2cccc(C)c2=N1.
What is the InChIKey of N-[2-(butylcarbamoyl)-4-methylbenzimidazol-2-yl]carbamate?
The InChIKey is IOGGBPFKRQSNQO-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H18N4O3/c1-3-4-8-15-12(19)14(18-13(20)21)16-10-7-5-6-9(2)11(10)17-14/h5-7,18H,3-4,8H2,1-2H3,(H,15,19)(H,20,21)/p-1.
What are the key properties of N-[2-(butylcarbamoyl)-4-methylbenzimidazol-2-yl]carbamate?
N-[2-(butylcarbamoyl)-4-methylbenzimidazol-2-yl]carbamate has a molecular weight of 289.31 g/mol, XLogP of -1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(butylcarbamoyl)-4-methylbenzimidazol-2-yl]carbamate is sourced from PubChem (CID 18766597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).