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

C15H23N3O2 — CID 110803998

IUPAC3,3-dimethyl-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]butan-1-one
SMILESCC(C)(C)CC(=O)N1CCN(C(=O)c2ccc[nH]2)CC1
InChIInChI=1S/C15H23N3O2/c1-15(2,3)11-13(19)17-7-9-18(10-8-17)14(20)12-5-4-6-16-12/h4-6,16H,7-11H2,1-3H3
InChIKeyRSIBHEVEHABEFJ-UHFFFAOYSA-N
MW277.37 g/mol
LogP1.74
Rot. Bonds2

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

3,3-dimethyl-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]butan-1-one (PubChem CID 110803998) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 3,3-dimethyl-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]butan-1-one
PubChem CID110803998
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name3,3-dimethyl-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]butan-1-one
SMILESCC(C)(C)CC(=O)N1CCN(C(=O)c2ccc[nH]2)CC1
InChIInChI=1S/C15H23N3O2/c1-15(2,3)11-13(19)17-7-9-18(10-8-17)14(20)12-5-4-6-16-12/h4-6,16H,7-11H2,1-3H3
InChIKeyRSIBHEVEHABEFJ-UHFFFAOYSA-N
XLogP1.74
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-ethylpiperazin-1-yl)-(1H-pyrrol-2-yl)methanone
CID 110690985
1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-(2,3,5,6-tetramethylphenyl)ethanone
CID 110815666
4-(1H-pyrrole-2-carbonyl)piperazine-1-sulfonamide
CID 61128995
1-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 110803979
1H-pyrrol-2-yl-[4-(2-sulfanylethyl)piperazin-1-yl]methanone
CID 115273300
3-(4-methylphenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110809590
2-(4-fluorophenoxy)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethanone
CID 110804461
(4-phenylpiperazin-1-yl)-(1H-pyrrol-2-yl)methanone
CID 51210665
[4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 77090744
2-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]propanoic acid
CID 62317771
1H-pyrrol-2-yl-[4-(2,4,5-trimethylbenzoyl)piperazin-1-yl]methanone
CID 110815571
1-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 110803941

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 3,3-dimethyl-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]butan-1-one (CID 110803998) is 3,3-dimethyl-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 3,3-dimethyl-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]butan-1-one is CC(C)(C)CC(=O)N1CCN(C(=O)c2ccc[nH]2)CC1.
What is the InChIKey of 3,3-dimethyl-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]butan-1-one?
The InChIKey is RSIBHEVEHABEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-15(2,3)11-13(19)17-7-9-18(10-8-17)14(20)12-5-4-6-16-12/h4-6,16H,7-11H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]butan-1-one?
3,3-dimethyl-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]butan-1-one has a molecular weight of 277.37 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 110803998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).