3-methyl-1-[4-(3-propanoylphenyl)piperazin-1-yl]butan-1-one

C18H26N2O2 — CID 166101353

IUPAC3-methyl-1-[4-(3-propanoylphenyl)piperazin-1-yl]butan-1-one
SMILESCCC(=O)c1cccc(N2CCN(C(=O)CC(C)C)CC2)c1
InChIInChI=1S/C18H26N2O2/c1-4-17(21)15-6-5-7-16(13-15)19-8-10-20(11-9-19)18(22)12-14(2)3/h5-7,13-14H,4,8-12H2,1-3H3
InChIKeyMDPBWEBNDLPJLO-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.97
Rot. Bonds5

About 3-methyl-1-[4-(3-propanoylphenyl)piperazin-1-yl]butan-1-one

3-methyl-1-[4-(3-propanoylphenyl)piperazin-1-yl]butan-1-one (PubChem CID 166101353) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 3-methyl-1-[4-(3-propanoylphenyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-(3-propanoylphenyl)piperazin-1-yl]butan-1-one
PubChem CID166101353
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name3-methyl-1-[4-(3-propanoylphenyl)piperazin-1-yl]butan-1-one
SMILESCCC(=O)c1cccc(N2CCN(C(=O)CC(C)C)CC2)c1
InChIInChI=1S/C18H26N2O2/c1-4-17(21)15-6-5-7-16(13-15)19-8-10-20(11-9-19)18(22)12-14(2)3/h5-7,13-14H,4,8-12H2,1-3H3
InChIKeyMDPBWEBNDLPJLO-UHFFFAOYSA-N
XLogP2.97
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(3-fluorophenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 110869101
1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 78768997
1-(3-piperidin-1-ylphenyl)propan-1-one;hydrochloride
CID 21114970
3-methyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one
CID 110873770
1-[3-(4-methoxypiperidin-1-yl)phenyl]propan-1-one
CID 70542722
1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-3-methylbutan-1-one
CID 110363875
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-methylbutanamide
CID 112994499
3-amino-1-[4-(3-methoxyphenyl)piperazin-1-yl]butan-1-one
CID 60835678
methyl 3-(4-butanoylpiperazin-1-yl)benzoate
CID 113078437
5-methyl-1-[4-(4-propanoylphenyl)piperazin-1-yl]hexan-1-one
CID 172566025
(3S)-5-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-5-oxopentanoic acid
CID 7317261
3-methyl-1-(4-phenacylpiperazin-1-yl)butan-1-one
CID 110366198

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(3-propanoylphenyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[4-(3-propanoylphenyl)piperazin-1-yl]butan-1-one (CID 166101353) is 3-methyl-1-[4-(3-propanoylphenyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[4-(3-propanoylphenyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[4-(3-propanoylphenyl)piperazin-1-yl]butan-1-one is CCC(=O)c1cccc(N2CCN(C(=O)CC(C)C)CC2)c1.
What is the InChIKey of 3-methyl-1-[4-(3-propanoylphenyl)piperazin-1-yl]butan-1-one?
The InChIKey is MDPBWEBNDLPJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-4-17(21)15-6-5-7-16(13-15)19-8-10-20(11-9-19)18(22)12-14(2)3/h5-7,13-14H,4,8-12H2,1-3H3.
What are the key properties of 3-methyl-1-[4-(3-propanoylphenyl)piperazin-1-yl]butan-1-one?
3-methyl-1-[4-(3-propanoylphenyl)piperazin-1-yl]butan-1-one has a molecular weight of 302.42 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(3-propanoylphenyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 166101353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).