2,2-dimethyl-1-[4-(3-phenylbutanoyl)piperazin-1-yl]propan-1-one

C19H28N2O2 — CID 134021523

IUPAC2,2-dimethyl-1-[4-(3-phenylbutanoyl)piperazin-1-yl]propan-1-one
SMILESCC(CC(=O)N1CCN(C(=O)C(C)(C)C)CC1)c1ccccc1
InChIInChI=1S/C19H28N2O2/c1-15(16-8-6-5-7-9-16)14-17(22)20-10-12-21(13-11-20)18(23)19(2,3)4/h5-9,15H,10-14H2,1-4H3
InChIKeyXTIRVDQTLKOKOA-UHFFFAOYSA-N
MW316.44 g/mol
LogP2.90
Rot. Bonds3

About 2,2-dimethyl-1-[4-(3-phenylbutanoyl)piperazin-1-yl]propan-1-one

2,2-dimethyl-1-[4-(3-phenylbutanoyl)piperazin-1-yl]propan-1-one (PubChem CID 134021523) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is 2,2-dimethyl-1-[4-(3-phenylbutanoyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[4-(3-phenylbutanoyl)piperazin-1-yl]propan-1-one
PubChem CID134021523
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name2,2-dimethyl-1-[4-(3-phenylbutanoyl)piperazin-1-yl]propan-1-one
SMILESCC(CC(=O)N1CCN(C(=O)C(C)(C)C)CC1)c1ccccc1
InChIInChI=1S/C19H28N2O2/c1-15(16-8-6-5-7-9-16)14-17(22)20-10-12-21(13-11-20)18(23)19(2,3)4/h5-9,15H,10-14H2,1-4H3
InChIKeyXTIRVDQTLKOKOA-UHFFFAOYSA-N
XLogP2.90
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-(azepan-1-yl)-3-phenylbutan-1-one
CID 2164015
3-phenyl-1-piperazin-1-ylbutan-1-one;hydrochloride
CID 119401565
1-(4-aminopiperidin-1-yl)-3-phenylbutan-1-one
CID 72638559
3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 78769873
1-[4-(methylamino)piperidin-1-yl]-3-phenylbutan-1-one;hydrochloride
CID 119561474
2,2-dimethyl-1-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]propan-1-one
CID 134021519
(3S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-phenylbutan-1-one
CID 129471018
1-(4-benzoylpiperazin-1-yl)-3-(4-fluorophenyl)butan-1-one
CID 110352133
1-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-3-phenylbutan-1-one
CID 110421382
(2S)-N-(methylcarbamoyl)-2-[4-[(3R)-3-phenylbutanoyl]piperazin-1-yl]propanamide
CID 52504142
1-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]-3-phenylbutan-1-one
CID 84586134
methyl 2-[4-[(3S)-3-phenylbutanoyl]piperazin-1-yl]pyridine-3-carboxylate
CID 97307047

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[4-(3-phenylbutanoyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[4-(3-phenylbutanoyl)piperazin-1-yl]propan-1-one (CID 134021523) is 2,2-dimethyl-1-[4-(3-phenylbutanoyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[4-(3-phenylbutanoyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[4-(3-phenylbutanoyl)piperazin-1-yl]propan-1-one is CC(CC(=O)N1CCN(C(=O)C(C)(C)C)CC1)c1ccccc1.
What is the InChIKey of 2,2-dimethyl-1-[4-(3-phenylbutanoyl)piperazin-1-yl]propan-1-one?
The InChIKey is XTIRVDQTLKOKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-15(16-8-6-5-7-9-16)14-17(22)20-10-12-21(13-11-20)18(23)19(2,3)4/h5-9,15H,10-14H2,1-4H3.
What are the key properties of 2,2-dimethyl-1-[4-(3-phenylbutanoyl)piperazin-1-yl]propan-1-one?
2,2-dimethyl-1-[4-(3-phenylbutanoyl)piperazin-1-yl]propan-1-one has a molecular weight of 316.44 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[4-(3-phenylbutanoyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 134021523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).