4-acetyl-3,5-dimethyl-N-(3-phenylprop-2-ynyl)-1H-pyrrole-2-carboxamide

C18H18N2O2 — CID 51332477

IUPAC4-acetyl-3,5-dimethyl-N-(3-phenylprop-2-ynyl)-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)NCC#Cc2ccccc2)c1C
InChIInChI=1S/C18H18N2O2/c1-12-16(14(3)21)13(2)20-17(12)18(22)19-11-7-10-15-8-5-4-6-9-15/h4-6,8-9,20H,11H2,1-3H3,(H,19,22)
InChIKeyKZZWRBYTJSTOQN-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.62
Rot. Bonds3

About 4-acetyl-3,5-dimethyl-N-(3-phenylprop-2-ynyl)-1H-pyrrole-2-carboxamide

4-acetyl-3,5-dimethyl-N-(3-phenylprop-2-ynyl)-1H-pyrrole-2-carboxamide (PubChem CID 51332477) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 4-acetyl-3,5-dimethyl-N-(3-phenylprop-2-ynyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-3,5-dimethyl-N-(3-phenylprop-2-ynyl)-1H-pyrrole-2-carboxamide
PubChem CID51332477
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name4-acetyl-3,5-dimethyl-N-(3-phenylprop-2-ynyl)-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)NCC#Cc2ccccc2)c1C
InChIInChI=1S/C18H18N2O2/c1-12-16(14(3)21)13(2)20-17(12)18(22)19-11-7-10-15-8-5-4-6-9-15/h4-6,8-9,20H,11H2,1-3H3,(H,19,22)
InChIKeyKZZWRBYTJSTOQN-UHFFFAOYSA-N
XLogP2.62
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-3,5-dimethyl-4-(2-phenoxyacetyl)-1H-pyrrole-2-carboxamide
CID 42856644
4-acetyl-3,5-dimethyl-N-[2-(methylamino)-2-oxoethyl]-1H-pyrrole-2-carboxamide
CID 32895816
4-acetyl-3,5-dimethyl-N-(2-methyl-1-phenylpropyl)-1H-pyrrole-2-carboxamide
CID 46530467
5-[[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]methyl]furan-2-carboxylic acid
CID 119246100
2-[[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid
CID 119245465
4-acetyl-3,5-dimethyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-1H-pyrrole-2-carboxamide
CID 31439511
4-acetyl-3,5-dimethyl-N'-[5-(phenoxymethyl)furan-2-carbonyl]-1H-pyrrole-2-carbohydrazide
CID 31466059
4,5-dichloro-N-(3-phenylprop-2-ynyl)-1H-pyrrole-2-carboxamide
CID 78836902
4-acetyl-N-[[3-(dimethylcarbamoyl)phenyl]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 46401265
4-acetyl-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 78810128
4-acetyl-N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 38993918
4-acetyl-3,5-dimethyl-N-(2-phenoxyphenyl)-1H-pyrrole-2-carboxamide
CID 2126504

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3,5-dimethyl-N-(3-phenylprop-2-ynyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-3,5-dimethyl-N-(3-phenylprop-2-ynyl)-1H-pyrrole-2-carboxamide (CID 51332477) is 4-acetyl-3,5-dimethyl-N-(3-phenylprop-2-ynyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-3,5-dimethyl-N-(3-phenylprop-2-ynyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-3,5-dimethyl-N-(3-phenylprop-2-ynyl)-1H-pyrrole-2-carboxamide is CC(=O)c1c(C)[nH]c(C(=O)NCC#Cc2ccccc2)c1C.
What is the InChIKey of 4-acetyl-3,5-dimethyl-N-(3-phenylprop-2-ynyl)-1H-pyrrole-2-carboxamide?
The InChIKey is KZZWRBYTJSTOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-12-16(14(3)21)13(2)20-17(12)18(22)19-11-7-10-15-8-5-4-6-9-15/h4-6,8-9,20H,11H2,1-3H3,(H,19,22).
What are the key properties of 4-acetyl-3,5-dimethyl-N-(3-phenylprop-2-ynyl)-1H-pyrrole-2-carboxamide?
4-acetyl-3,5-dimethyl-N-(3-phenylprop-2-ynyl)-1H-pyrrole-2-carboxamide has a molecular weight of 294.35 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3,5-dimethyl-N-(3-phenylprop-2-ynyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 51332477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).