N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[(2-methylcyclohexyl)amino]acetamide

C23H30N4O — CID 112798408

IUPACN-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[(2-methylcyclohexyl)amino]acetamide
SMILESCc1c(C#N)c(NC(=O)CNC2CCCCC2C)n(Cc2ccccc2)c1C
InChIInChI=1S/C23H30N4O/c1-16-9-7-8-12-21(16)25-14-22(28)26-23-20(13-24)17(2)18(3)27(23)15-19-10-5-4-6-11-19/h4-6,10-11,16,21,25H,7-9,12,14-15H2,1-3H3,(H,26,28)
InChIKeyHDDKVZBKCGYCKL-UHFFFAOYSA-N
MW378.52 g/mol
LogP4.13
Rot. Bonds6

About N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[(2-methylcyclohexyl)amino]acetamide

N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[(2-methylcyclohexyl)amino]acetamide (PubChem CID 112798408) has the molecular formula C23H30N4O and a molecular weight of 378.52 g/mol. Its IUPAC name is N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[(2-methylcyclohexyl)amino]acetamide.

Molecular Properties

Compound NameN-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[(2-methylcyclohexyl)amino]acetamide
PubChem CID112798408
Molecular FormulaC23H30N4O
Molecular Weight378.52 g/mol
Exact Mass378.24
IUPAC NameN-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[(2-methylcyclohexyl)amino]acetamide
SMILESCc1c(C#N)c(NC(=O)CNC2CCCCC2C)n(Cc2ccccc2)c1C
InChIInChI=1S/C23H30N4O/c1-16-9-7-8-12-21(16)25-14-22(28)26-23-20(13-24)17(2)18(3)27(23)15-19-10-5-4-6-11-19/h4-6,10-11,16,21,25H,7-9,12,14-15H2,1-3H3,(H,26,28)
InChIKeyHDDKVZBKCGYCKL-UHFFFAOYSA-N
XLogP4.13
TPSA69.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[cyclohexyl(methyl)amino]acetamide
CID 9275141
2-anilino-N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)acetamide
CID 18286150
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(N-methylanilino)acetamide
CID 9250327
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-morpholin-4-ylacetamide
CID 9275787
N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(2S)-2-methylpiperidin-1-yl]acetamide
CID 9460194
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(2-methylphenyl)sulfanylacetamide
CID 52727964
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 9248261
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[1-(2-chlorophenyl)ethylamino]acetamide
CID 46646930
ethyl 4-[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]piperazine-1-carboxylate
CID 9431071
2-benzylsulfanyl-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide
CID 9459463
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)acetamide
CID 25308652
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,4-difluorophenyl)sulfanylacetamide
CID 24521775

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[(2-methylcyclohexyl)amino]acetamide?
The IUPAC name of N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[(2-methylcyclohexyl)amino]acetamide (CID 112798408) is N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[(2-methylcyclohexyl)amino]acetamide.
What is the SMILES notation for N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[(2-methylcyclohexyl)amino]acetamide?
The canonical SMILES for N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[(2-methylcyclohexyl)amino]acetamide is Cc1c(C#N)c(NC(=O)CNC2CCCCC2C)n(Cc2ccccc2)c1C.
What is the InChIKey of N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[(2-methylcyclohexyl)amino]acetamide?
The InChIKey is HDDKVZBKCGYCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O/c1-16-9-7-8-12-21(16)25-14-22(28)26-23-20(13-24)17(2)18(3)27(23)15-19-10-5-4-6-11-19/h4-6,10-11,16,21,25H,7-9,12,14-15H2,1-3H3,(H,26,28).
What are the key properties of N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[(2-methylcyclohexyl)amino]acetamide?
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[(2-methylcyclohexyl)amino]acetamide has a molecular weight of 378.52 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[(2-methylcyclohexyl)amino]acetamide is sourced from PubChem (CID 112798408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).