4-amino-4-cyano-N-methyl-N-(1H-pyrrol-3-yl)cyclohexane-1-carboxamide

C13H18N4O — CID 115151282

IUPAC4-amino-4-cyano-N-methyl-N-(1H-pyrrol-3-yl)cyclohexane-1-carboxamide
SMILESCN(C(=O)C1CCC(N)(C#N)CC1)c1cc[nH]c1
InChIInChI=1S/C13H18N4O/c1-17(11-4-7-16-8-11)12(18)10-2-5-13(15,9-14)6-3-10/h4,7-8,10,16H,2-3,5-6,15H2,1H3
InChIKeyOTBFCWGGTSJUDD-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.39
Rot. Bonds2

About 4-amino-4-cyano-N-methyl-N-(1H-pyrrol-3-yl)cyclohexane-1-carboxamide

4-amino-4-cyano-N-methyl-N-(1H-pyrrol-3-yl)cyclohexane-1-carboxamide (PubChem CID 115151282) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 4-amino-4-cyano-N-methyl-N-(1H-pyrrol-3-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-amino-4-cyano-N-methyl-N-(1H-pyrrol-3-yl)cyclohexane-1-carboxamide
PubChem CID115151282
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name4-amino-4-cyano-N-methyl-N-(1H-pyrrol-3-yl)cyclohexane-1-carboxamide
SMILESCN(C(=O)C1CCC(N)(C#N)CC1)c1cc[nH]c1
InChIInChI=1S/C13H18N4O/c1-17(11-4-7-16-8-11)12(18)10-2-5-13(15,9-14)6-3-10/h4,7-8,10,16H,2-3,5-6,15H2,1H3
InChIKeyOTBFCWGGTSJUDD-UHFFFAOYSA-N
XLogP1.39
TPSA85.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[methyl(1H-pyrrol-3-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 115165543
4-(2-aminoethyl)-N-methyl-N-(1H-pyrrol-3-yl)cyclohexane-1-carboxamide
CID 115151099
2-[4-[methyl(1H-pyrrol-3-yl)carbamoyl]cyclohexyl]acetic acid
CID 115150963
N-methyl-N-(1H-pyrrol-3-yl)piperidine-3-carboxamide
CID 115159892
4-amino-4-cyano-N-ethyl-N-methylcyclohexane-1-carboxamide
CID 115151274
4-amino-4-cyano-N-cyclopentyl-N-methylcyclohexane-1-carboxamide
CID 115151288
3-cyano-N-methyl-N-(1H-pyrrol-3-yl)oxetane-3-carboxamide
CID 115184653
4-amino-4-cyano-N-(cyclopentylmethyl)-N-methylcyclohexane-1-carboxamide
CID 115151311
4-amino-4-cyano-N-pyridin-4-ylcyclohexane-1-carboxamide
CID 115151266
N-(4-carbamothioylphenyl)-N-methylcyclohexanecarboxamide
CID 62971005
N-(4-carbamothioylphenyl)-N-methylcycloheptanecarboxamide
CID 62969973
N-methyl-N-(4-methylsulfonylphenyl)cyclopropanecarboxamide
CID 136579118

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-cyano-N-methyl-N-(1H-pyrrol-3-yl)cyclohexane-1-carboxamide?
The IUPAC name of 4-amino-4-cyano-N-methyl-N-(1H-pyrrol-3-yl)cyclohexane-1-carboxamide (CID 115151282) is 4-amino-4-cyano-N-methyl-N-(1H-pyrrol-3-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-amino-4-cyano-N-methyl-N-(1H-pyrrol-3-yl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-amino-4-cyano-N-methyl-N-(1H-pyrrol-3-yl)cyclohexane-1-carboxamide is CN(C(=O)C1CCC(N)(C#N)CC1)c1cc[nH]c1.
What is the InChIKey of 4-amino-4-cyano-N-methyl-N-(1H-pyrrol-3-yl)cyclohexane-1-carboxamide?
The InChIKey is OTBFCWGGTSJUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-17(11-4-7-16-8-11)12(18)10-2-5-13(15,9-14)6-3-10/h4,7-8,10,16H,2-3,5-6,15H2,1H3.
What are the key properties of 4-amino-4-cyano-N-methyl-N-(1H-pyrrol-3-yl)cyclohexane-1-carboxamide?
4-amino-4-cyano-N-methyl-N-(1H-pyrrol-3-yl)cyclohexane-1-carboxamide has a molecular weight of 246.31 g/mol, XLogP of 1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-cyano-N-methyl-N-(1H-pyrrol-3-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 115151282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).