N,1-dibutyl-N-cyano-5-methylimidazole-4-carboxamide

C14H22N4O — CID 57398108

IUPACN,1-dibutyl-N-cyano-5-methylimidazole-4-carboxamide
SMILESCCCCN(C#N)C(=O)c1ncn(CCCC)c1C
InChIInChI=1S/C14H22N4O/c1-4-6-8-17(10-15)14(19)13-12(3)18(11-16-13)9-7-5-2/h11H,4-9H2,1-3H3
InChIKeyBOIBOEXSOTWQAI-UHFFFAOYSA-N
MW262.36 g/mol
LogP2.71
Rot. Bonds7

About N,1-dibutyl-N-cyano-5-methylimidazole-4-carboxamide

N,1-dibutyl-N-cyano-5-methylimidazole-4-carboxamide (PubChem CID 57398108) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is N,1-dibutyl-N-cyano-5-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN,1-dibutyl-N-cyano-5-methylimidazole-4-carboxamide
PubChem CID57398108
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC NameN,1-dibutyl-N-cyano-5-methylimidazole-4-carboxamide
SMILESCCCCN(C#N)C(=O)c1ncn(CCCC)c1C
InChIInChI=1S/C14H22N4O/c1-4-6-8-17(10-15)14(19)13-12(3)18(11-16-13)9-7-5-2/h11H,4-9H2,1-3H3
InChIKeyBOIBOEXSOTWQAI-UHFFFAOYSA-N
XLogP2.71
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,1-dibutyl-N-cyano-5-methylimidazole-4-carboxamide?
The IUPAC name of N,1-dibutyl-N-cyano-5-methylimidazole-4-carboxamide (CID 57398108) is N,1-dibutyl-N-cyano-5-methylimidazole-4-carboxamide.
What is the SMILES notation for N,1-dibutyl-N-cyano-5-methylimidazole-4-carboxamide?
The canonical SMILES for N,1-dibutyl-N-cyano-5-methylimidazole-4-carboxamide is CCCCN(C#N)C(=O)c1ncn(CCCC)c1C.
What is the InChIKey of N,1-dibutyl-N-cyano-5-methylimidazole-4-carboxamide?
The InChIKey is BOIBOEXSOTWQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O/c1-4-6-8-17(10-15)14(19)13-12(3)18(11-16-13)9-7-5-2/h11H,4-9H2,1-3H3.
What are the key properties of N,1-dibutyl-N-cyano-5-methylimidazole-4-carboxamide?
N,1-dibutyl-N-cyano-5-methylimidazole-4-carboxamide has a molecular weight of 262.36 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-dibutyl-N-cyano-5-methylimidazole-4-carboxamide is sourced from PubChem (CID 57398108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).