1-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]-3,3-dimethylbutan-2-one

C20H30N2O3 — CID 110709767

IUPAC1-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]-3,3-dimethylbutan-2-one
SMILESCOc1ccc(CCC(=O)N2CCN(CC(=O)C(C)(C)C)CC2)cc1
InChIInChI=1S/C20H30N2O3/c1-20(2,3)18(23)15-21-11-13-22(14-12-21)19(24)10-7-16-5-8-17(25-4)9-6-16/h5-6,8-9H,7,10-15H2,1-4H3
InChIKeyNOCDTMNXSUUWEY-UHFFFAOYSA-N
MW346.47 g/mol
LogP2.39
Rot. Bonds6

About 1-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]-3,3-dimethylbutan-2-one

1-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]-3,3-dimethylbutan-2-one (PubChem CID 110709767) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is 1-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]-3,3-dimethylbutan-2-one
PubChem CID110709767
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name1-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]-3,3-dimethylbutan-2-one
SMILESCOc1ccc(CCC(=O)N2CCN(CC(=O)C(C)(C)C)CC2)cc1
InChIInChI=1S/C20H30N2O3/c1-20(2,3)18(23)15-21-11-13-22(14-12-21)19(24)10-7-16-5-8-17(25-4)9-6-16/h5-6,8-9H,7,10-15H2,1-4H3
InChIKeyNOCDTMNXSUUWEY-UHFFFAOYSA-N
XLogP2.39
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]acetic acid
CID 119134967
1-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]butan-1-one
CID 110365914
1-[4-[2-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 110356972
1-[4-(3-aminopropanoyl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 119306765
3-(4-fluorophenyl)-1-[4-[2-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]propan-1-one
CID 110611236
3-(4-methoxyphenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 25236883
2-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]-N-pentan-3-ylacetamide
CID 47081322
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 110346884
N-[1-[3-(4-methoxyphenyl)propanoyl]piperidin-4-yl]-2,2-dimethylpropanamide
CID 110821944
1-[4-(2-cyclopropyl-2-hydroxyethyl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride
CID 71783123
1-[4-[2-(2-fluoro-5-methylphenyl)-2-oxoethyl]piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 110366922
(2R)-N-tert-butyl-2-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]propanamide
CID 52507184

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]-3,3-dimethylbutan-2-one (CID 110709767) is 1-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]-3,3-dimethylbutan-2-one is COc1ccc(CCC(=O)N2CCN(CC(=O)C(C)(C)C)CC2)cc1.
What is the InChIKey of 1-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]-3,3-dimethylbutan-2-one?
The InChIKey is NOCDTMNXSUUWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-20(2,3)18(23)15-21-11-13-22(14-12-21)19(24)10-7-16-5-8-17(25-4)9-6-16/h5-6,8-9H,7,10-15H2,1-4H3.
What are the key properties of 1-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]-3,3-dimethylbutan-2-one?
1-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]-3,3-dimethylbutan-2-one has a molecular weight of 346.47 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 110709767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).