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

C21H20N2O3 — CID 2126504

IUPAC4-acetyl-3,5-dimethyl-N-(2-phenoxyphenyl)-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)Nc2ccccc2Oc2ccccc2)c1C
InChIInChI=1S/C21H20N2O3/c1-13-19(15(3)24)14(2)22-20(13)21(25)23-17-11-7-8-12-18(17)26-16-9-5-4-6-10-16/h4-12,22H,1-3H3,(H,23,25)
InChIKeyXBKQGYGNEGNKCW-UHFFFAOYSA-N
MW348.40 g/mol
LogP4.88
Rot. Bonds5

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

4-acetyl-3,5-dimethyl-N-(2-phenoxyphenyl)-1H-pyrrole-2-carboxamide (PubChem CID 2126504) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 4-acetyl-3,5-dimethyl-N-(2-phenoxyphenyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-3,5-dimethyl-N-(2-phenoxyphenyl)-1H-pyrrole-2-carboxamide
PubChem CID2126504
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name4-acetyl-3,5-dimethyl-N-(2-phenoxyphenyl)-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)Nc2ccccc2Oc2ccccc2)c1C
InChIInChI=1S/C21H20N2O3/c1-13-19(15(3)24)14(2)22-20(13)21(25)23-17-11-7-8-12-18(17)26-16-9-5-4-6-10-16/h4-12,22H,1-3H3,(H,23,25)
InChIKeyXBKQGYGNEGNKCW-UHFFFAOYSA-N
XLogP4.88
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-O-ethyl 2-O-[2-oxo-2-(2-phenoxyanilino)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16508581
4-acetyl-N-(2-butan-2-ylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 3893768
4-methylsulfonyl-N-(2-phenoxyphenyl)benzamide
CID 7267210
ethyl 2,4-dimethyl-5-[(2S)-2-(2-phenoxyanilino)propanoyl]-1H-pyrrole-3-carboxylate
CID 7937453
ethyl 2,4-dimethyl-5-[(2-propoxyphenyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 26898092
4-acetyl-3,5-dimethyl-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide
CID 2523404
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2106084
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2106085
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7191710
2,4,5-trimethyl-N-(2-phenoxyphenyl)benzamide
CID 100710300
4-acetyl-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 60602716
4-acetyl-3,5-dimethyl-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrrole-2-carboxamide
CID 60575158

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3,5-dimethyl-N-(2-phenoxyphenyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-3,5-dimethyl-N-(2-phenoxyphenyl)-1H-pyrrole-2-carboxamide (CID 2126504) is 4-acetyl-3,5-dimethyl-N-(2-phenoxyphenyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-3,5-dimethyl-N-(2-phenoxyphenyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-3,5-dimethyl-N-(2-phenoxyphenyl)-1H-pyrrole-2-carboxamide is CC(=O)c1c(C)[nH]c(C(=O)Nc2ccccc2Oc2ccccc2)c1C.
What is the InChIKey of 4-acetyl-3,5-dimethyl-N-(2-phenoxyphenyl)-1H-pyrrole-2-carboxamide?
The InChIKey is XBKQGYGNEGNKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-13-19(15(3)24)14(2)22-20(13)21(25)23-17-11-7-8-12-18(17)26-16-9-5-4-6-10-16/h4-12,22H,1-3H3,(H,23,25).
What are the key properties of 4-acetyl-3,5-dimethyl-N-(2-phenoxyphenyl)-1H-pyrrole-2-carboxamide?
4-acetyl-3,5-dimethyl-N-(2-phenoxyphenyl)-1H-pyrrole-2-carboxamide has a molecular weight of 348.40 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3,5-dimethyl-N-(2-phenoxyphenyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 2126504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).