1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one

C21H27N3O2 — CID 110804085

IUPAC1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one
SMILESCc1ccc(CCC(=O)N2CCN(C(=O)c3cc(C)[nH]c3C)CC2)cc1
InChIInChI=1S/C21H27N3O2/c1-15-4-6-18(7-5-15)8-9-20(25)23-10-12-24(13-11-23)21(26)19-14-16(2)22-17(19)3/h4-7,14,22H,8-13H2,1-3H3
InChIKeySXMLFSNERFSTHZ-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.86
Rot. Bonds4

About 1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one

1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one (PubChem CID 110804085) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one
PubChem CID110804085
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one
SMILESCc1ccc(CCC(=O)N2CCN(C(=O)c3cc(C)[nH]c3C)CC2)cc1
InChIInChI=1S/C21H27N3O2/c1-15-4-6-18(7-5-15)8-9-20(25)23-10-12-24(13-11-23)21(26)19-14-16(2)22-17(19)3/h4-7,14,22H,8-13H2,1-3H3
InChIKeySXMLFSNERFSTHZ-UHFFFAOYSA-N
XLogP2.86
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-methylphenyl)-1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536889
1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]pentan-1-one
CID 110800718
1-[4-(4-methylbenzoyl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 39571083
1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-(4-ethylphenyl)propan-1-one
CID 110659673
1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
CID 108547863
1-(4-benzoylpiperazin-1-yl)-3-(4-methylphenyl)propan-1-one
CID 18121411
ethyl 4-[3-(4-methylphenyl)propanoyl]piperazine-1-carboxylate
CID 41455579
1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]-2-(2,4,5-trimethylphenyl)ethanone
CID 110815788
3-(4-methylphenyl)-1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 108547207
3-(4-methylphenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110809590
1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
CID 108546189
2-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]ethanone
CID 110815795

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one?
The IUPAC name of 1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one (CID 110804085) is 1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one.
What is the SMILES notation for 1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one?
The canonical SMILES for 1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one is Cc1ccc(CCC(=O)N2CCN(C(=O)c3cc(C)[nH]c3C)CC2)cc1.
What is the InChIKey of 1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one?
The InChIKey is SXMLFSNERFSTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-15-4-6-18(7-5-15)8-9-20(25)23-10-12-24(13-11-23)21(26)19-14-16(2)22-17(19)3/h4-7,14,22H,8-13H2,1-3H3.
What are the key properties of 1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one?
1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one has a molecular weight of 353.47 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 110804085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).