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

C24H25ClN4O — CID 46646930

IUPACN-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[1-(2-chlorophenyl)ethylamino]acetamide
SMILESCc1c(C#N)c(NC(=O)CNC(C)c2ccccc2Cl)n(Cc2ccccc2)c1C
InChIInChI=1S/C24H25ClN4O/c1-16-18(3)29(15-19-9-5-4-6-10-19)24(21(16)13-26)28-23(30)14-27-17(2)20-11-7-8-12-22(20)25/h4-12,17,27H,14-15H2,1-3H3,(H,28,30)
InChIKeyPQYYEWVWXRSNLK-UHFFFAOYSA-N
MW420.94 g/mol
LogP4.97
Rot. Bonds7

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

N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[1-(2-chlorophenyl)ethylamino]acetamide (PubChem CID 46646930) has the molecular formula C24H25ClN4O and a molecular weight of 420.94 g/mol. Its IUPAC name is N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[1-(2-chlorophenyl)ethylamino]acetamide.

Molecular Properties

Compound NameN-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[1-(2-chlorophenyl)ethylamino]acetamide
PubChem CID46646930
Molecular FormulaC24H25ClN4O
Molecular Weight420.94 g/mol
Exact Mass420.17
IUPAC NameN-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[1-(2-chlorophenyl)ethylamino]acetamide
SMILESCc1c(C#N)c(NC(=O)CNC(C)c2ccccc2Cl)n(Cc2ccccc2)c1C
InChIInChI=1S/C24H25ClN4O/c1-16-18(3)29(15-19-9-5-4-6-10-19)24(21(16)13-26)28-23(30)14-27-17(2)20-11-7-8-12-22(20)25/h4-12,17,27H,14-15H2,1-3H3,(H,28,30)
InChIKeyPQYYEWVWXRSNLK-UHFFFAOYSA-N
XLogP4.97
TPSA69.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-(2-methylphenyl)sulfanylacetamide
CID 52727964
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(N-methylanilino)acetamide
CID 9250327
2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N-phenylacetamide
CID 32704244
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-morpholin-4-ylacetamide
CID 9275787
2-benzylsulfanyl-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide
CID 9459463
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[[(1S)-2-methyl-1-phenylpropyl]amino]acetamide
CID 9132823
2-[1-(2-chlorophenyl)ethylamino]-N-(2,6-dichlorophenyl)acetamide
CID 18085946
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,4-difluorophenyl)sulfanylacetamide
CID 24521775
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 9248261
2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 9306812
2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-N-(2-methylphenyl)acetamide
CID 9306757

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[1-(2-chlorophenyl)ethylamino]acetamide?
The IUPAC name of N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[1-(2-chlorophenyl)ethylamino]acetamide (CID 46646930) is N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[1-(2-chlorophenyl)ethylamino]acetamide.
What is the SMILES notation for N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[1-(2-chlorophenyl)ethylamino]acetamide?
The canonical SMILES for N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[1-(2-chlorophenyl)ethylamino]acetamide is Cc1c(C#N)c(NC(=O)CNC(C)c2ccccc2Cl)n(Cc2ccccc2)c1C.
What is the InChIKey of N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[1-(2-chlorophenyl)ethylamino]acetamide?
The InChIKey is PQYYEWVWXRSNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O/c1-16-18(3)29(15-19-9-5-4-6-10-19)24(21(16)13-26)28-23(30)14-27-17(2)20-11-7-8-12-22(20)25/h4-12,17,27H,14-15H2,1-3H3,(H,28,30).
What are the key properties of N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[1-(2-chlorophenyl)ethylamino]acetamide?
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[1-(2-chlorophenyl)ethylamino]acetamide has a molecular weight of 420.94 g/mol, XLogP of 4.97, 7 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-[1-(2-chlorophenyl)ethylamino]acetamide is sourced from PubChem (CID 46646930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).