[1-(butylcarbamoyl)-4-methylbenzimidazol-2-yl] formate

C14H17N3O3 — CID 123590959

IUPAC[1-(butylcarbamoyl)-4-methylbenzimidazol-2-yl] formate
SMILESCCCCNC(=O)n1c(OC=O)nc2c(C)cccc21
InChIInChI=1S/C14H17N3O3/c1-3-4-8-15-13(19)17-11-7-5-6-10(2)12(11)16-14(17)20-9-18/h5-7,9H,3-4,8H2,1-2H3,(H,15,19)
InChIKeySDIOZMAHEKRVBY-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.24
Rot. Bonds5

About [1-(butylcarbamoyl)-4-methylbenzimidazol-2-yl] formate

[1-(butylcarbamoyl)-4-methylbenzimidazol-2-yl] formate (PubChem CID 123590959) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is [1-(butylcarbamoyl)-4-methylbenzimidazol-2-yl] formate.

Molecular Properties

Compound Name[1-(butylcarbamoyl)-4-methylbenzimidazol-2-yl] formate
PubChem CID123590959
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name[1-(butylcarbamoyl)-4-methylbenzimidazol-2-yl] formate
SMILESCCCCNC(=O)n1c(OC=O)nc2c(C)cccc21
InChIInChI=1S/C14H17N3O3/c1-3-4-8-15-13(19)17-11-7-5-6-10(2)12(11)16-14(17)20-9-18/h5-7,9H,3-4,8H2,1-2H3,(H,15,19)
InChIKeySDIOZMAHEKRVBY-UHFFFAOYSA-N
XLogP2.24
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-ethoxy-4-methoxybenzimidazole-1-carboxamide
CID 156708251
N-butyl-2-methylbenzimidazole-1-carboxamide carbamate
CID 19876932
N-butyl-2-methylsulfanylbenzimidazole-1-carboxamide
CID 5096202
2-ethoxy-4-fluoro-N-(2-phenylethyl)benzimidazole-1-carboxamide
CID 156708117
N-butyl-3-formylindole-1-carboxamide
CID 165356869
2-methoxy-4-(1-methylpiperidin-4-yl)-N-(4-phenylbutyl)benzimidazole-1-carboxamide
CID 175826583
N-butyl-1,3-dioxoisoindole-2-carboxamide
CID 154333492
1-ethoxyethyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate
CID 18948009
N-butyl-2-(2,6-dimethylanilino)acetamide
CID 54818393
(2-amino-6-methylphenyl) N-butylcarbamate
CID 91044635
N-butyl-6-(2,6-dimethylanilino)-2-methylpyrimidine-4-carboxamide
CID 109361834
[2-(butylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2578092

Frequently Asked Questions

What is the IUPAC name of [1-(butylcarbamoyl)-4-methylbenzimidazol-2-yl] formate?
The IUPAC name of [1-(butylcarbamoyl)-4-methylbenzimidazol-2-yl] formate (CID 123590959) is [1-(butylcarbamoyl)-4-methylbenzimidazol-2-yl] formate.
What is the SMILES notation for [1-(butylcarbamoyl)-4-methylbenzimidazol-2-yl] formate?
The canonical SMILES for [1-(butylcarbamoyl)-4-methylbenzimidazol-2-yl] formate is CCCCNC(=O)n1c(OC=O)nc2c(C)cccc21.
What is the InChIKey of [1-(butylcarbamoyl)-4-methylbenzimidazol-2-yl] formate?
The InChIKey is SDIOZMAHEKRVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-3-4-8-15-13(19)17-11-7-5-6-10(2)12(11)16-14(17)20-9-18/h5-7,9H,3-4,8H2,1-2H3,(H,15,19).
What are the key properties of [1-(butylcarbamoyl)-4-methylbenzimidazol-2-yl] formate?
[1-(butylcarbamoyl)-4-methylbenzimidazol-2-yl] formate has a molecular weight of 275.31 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(butylcarbamoyl)-4-methylbenzimidazol-2-yl] formate is sourced from PubChem (CID 123590959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).