1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]-2-(2,4,5-trimethylphenyl)ethanone

C22H29N3O2 — CID 110815788

IUPAC1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]-2-(2,4,5-trimethylphenyl)ethanone
SMILESCc1cc(C(=O)N2CCN(C(=O)Cc3cc(C)c(C)cc3C)CC2)c(C)[nH]1
InChIInChI=1S/C22H29N3O2/c1-14-10-16(3)19(11-15(14)2)13-21(26)24-6-8-25(9-7-24)22(27)20-12-17(4)23-18(20)5/h10-12,23H,6-9,13H2,1-5H3
InChIKeyWFVUSJYZNQAEEZ-UHFFFAOYSA-N
MW367.49 g/mol
LogP3.08
Rot. Bonds3

About 1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]-2-(2,4,5-trimethylphenyl)ethanone

1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]-2-(2,4,5-trimethylphenyl)ethanone (PubChem CID 110815788) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]-2-(2,4,5-trimethylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]-2-(2,4,5-trimethylphenyl)ethanone
PubChem CID110815788
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]-2-(2,4,5-trimethylphenyl)ethanone
SMILESCc1cc(C(=O)N2CCN(C(=O)Cc3cc(C)c(C)cc3C)CC2)c(C)[nH]1
InChIInChI=1S/C22H29N3O2/c1-14-10-16(3)19(11-15(14)2)13-21(26)24-6-8-25(9-7-24)22(27)20-12-17(4)23-18(20)5/h10-12,23H,6-9,13H2,1-5H3
InChIKeyWFVUSJYZNQAEEZ-UHFFFAOYSA-N
XLogP3.08
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]pentan-1-one
CID 110800718
1-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-2-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 110814890
(3,4-dimethylphenyl)-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]methanone
CID 110814867
1-pyrrolidin-1-yl-2-(2,4,5-trimethylphenyl)ethanone
CID 110769594
1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 110804085
1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(3-fluorophenyl)ethanone
CID 110809743
1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 110801802
1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone
CID 110809795
2-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]ethanone
CID 110815795
1-(4-hydroxypiperidin-1-yl)-2-(2,4,5-trimethylphenyl)ethanone
CID 82485265
4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-N,N-dimethylpiperazine-1-sulfonamide
CID 110805088
[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110815479

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]-2-(2,4,5-trimethylphenyl)ethanone?
The IUPAC name of 1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]-2-(2,4,5-trimethylphenyl)ethanone (CID 110815788) is 1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]-2-(2,4,5-trimethylphenyl)ethanone.
What is the SMILES notation for 1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]-2-(2,4,5-trimethylphenyl)ethanone?
The canonical SMILES for 1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]-2-(2,4,5-trimethylphenyl)ethanone is Cc1cc(C(=O)N2CCN(C(=O)Cc3cc(C)c(C)cc3C)CC2)c(C)[nH]1.
What is the InChIKey of 1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]-2-(2,4,5-trimethylphenyl)ethanone?
The InChIKey is WFVUSJYZNQAEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-14-10-16(3)19(11-15(14)2)13-21(26)24-6-8-25(9-7-24)22(27)20-12-17(4)23-18(20)5/h10-12,23H,6-9,13H2,1-5H3.
What are the key properties of 1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]-2-(2,4,5-trimethylphenyl)ethanone?
1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]-2-(2,4,5-trimethylphenyl)ethanone has a molecular weight of 367.49 g/mol, XLogP of 3.08, 3 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]-2-(2,4,5-trimethylphenyl)ethanone is sourced from PubChem (CID 110815788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).