methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate

C14H18N4O3 — CID 28780

IUPACmethyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate
SMILESCCCCNC(=O)n1c(NC(=O)OC)nc2ccccc21
InChIInChI=1S/C14H18N4O3/c1-3-4-9-15-13(19)18-11-8-6-5-7-10(11)16-12(18)17-14(20)21-2/h5-8H,3-4,9H2,1-2H3,(H,15,19)(H,16,17,20)
InChIKeyRIOXQFHNBCKOKP-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.57
Rot. Bonds4

About methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate

methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate (PubChem CID 28780) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate
PubChem CID28780
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Namemethyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate
SMILESCCCCNC(=O)n1c(NC(=O)OC)nc2ccccc21
InChIInChI=1S/C14H18N4O3/c1-3-4-9-15-13(19)18-11-8-6-5-7-10(11)16-12(18)17-14(20)21-2/h5-8H,3-4,9H2,1-2H3,(H,15,19)(H,16,17,20)
InChIKeyRIOXQFHNBCKOKP-UHFFFAOYSA-N
XLogP2.57
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.57
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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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate (CID 28780) is methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate is CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc21.
What is the InChIKey of methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate?
The InChIKey is RIOXQFHNBCKOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-3-4-9-15-13(19)18-11-8-6-5-7-10(11)16-12(18)17-14(20)21-2/h5-8H,3-4,9H2,1-2H3,(H,15,19)(H,16,17,20).
What are the key properties of methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate?
methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate has a molecular weight of 290.32 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate is sourced from PubChem (CID 28780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).