N-butyl-2-methylbenzimidazole-1-carboxamide carbamate

C14H19N4O3- — CID 19876932

IUPACN-butyl-2-methylbenzimidazole-1-carboxamide carbamate
SMILESCCCCNC(=O)n1c(C)nc2ccccc21.NC(=O)[O-]
InChIInChI=1S/C13H17N3O.CH3NO2/c1-3-4-9-14-13(17)16-10(2)15-11-7-5-6-8-12(11)16;2-1(3)4/h5-8H,3-4,9H2,1-2H3,(H,14,17);2H2,(H,3,4)/p-1
InChIKeyIPBRBRDELRZXOA-UHFFFAOYSA-M
MW291.33 g/mol
LogP0.99
Rot. Bonds3

About N-butyl-2-methylbenzimidazole-1-carboxamide carbamate

N-butyl-2-methylbenzimidazole-1-carboxamide carbamate (PubChem CID 19876932) has the molecular formula C14H19N4O3- and a molecular weight of 291.33 g/mol. Its IUPAC name is N-butyl-2-methylbenzimidazole-1-carboxamide carbamate.

Molecular Properties

Compound NameN-butyl-2-methylbenzimidazole-1-carboxamide carbamate
PubChem CID19876932
Molecular FormulaC14H19N4O3-
Molecular Weight291.33 g/mol
Exact Mass291.15
IUPAC NameN-butyl-2-methylbenzimidazole-1-carboxamide carbamate
SMILESCCCCNC(=O)n1c(C)nc2ccccc21.NC(=O)[O-]
InChIInChI=1S/C13H17N3O.CH3NO2/c1-3-4-9-14-13(17)16-10(2)15-11-7-5-6-8-12(11)16;2-1(3)4/h5-8H,3-4,9H2,1-2H3,(H,14,17);2H2,(H,3,4)/p-1
InChIKeyIPBRBRDELRZXOA-UHFFFAOYSA-M
XLogP0.99
TPSA113.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 50.99
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 N-butyl-2-methylbenzimidazole-1-carboxamide carbamate?
The IUPAC name of N-butyl-2-methylbenzimidazole-1-carboxamide carbamate (CID 19876932) is N-butyl-2-methylbenzimidazole-1-carboxamide carbamate.
What is the SMILES notation for N-butyl-2-methylbenzimidazole-1-carboxamide carbamate?
The canonical SMILES for N-butyl-2-methylbenzimidazole-1-carboxamide carbamate is CCCCNC(=O)n1c(C)nc2ccccc21.NC(=O)[O-].
What is the InChIKey of N-butyl-2-methylbenzimidazole-1-carboxamide carbamate?
The InChIKey is IPBRBRDELRZXOA-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H17N3O.CH3NO2/c1-3-4-9-14-13(17)16-10(2)15-11-7-5-6-8-12(11)16;2-1(3)4/h5-8H,3-4,9H2,1-2H3,(H,14,17);2H2,(H,3,4)/p-1.
What are the key properties of N-butyl-2-methylbenzimidazole-1-carboxamide carbamate?
N-butyl-2-methylbenzimidazole-1-carboxamide carbamate has a molecular weight of 291.33 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-methylbenzimidazole-1-carboxamide carbamate is sourced from PubChem (CID 19876932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).