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

C17H26N2O — CID 742522

IUPAC3-methyl-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]butan-1-one
SMILESCc1ccc(CN2CCN(C(=O)CC(C)C)CC2)cc1
InChIInChI=1S/C17H26N2O/c1-14(2)12-17(20)19-10-8-18(9-11-19)13-16-6-4-15(3)5-7-16/h4-7,14H,8-13H2,1-3H3
InChIKeyPPVDTNRHLCMVJZ-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.69
Rot. Bonds4

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

3-methyl-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]butan-1-one (PubChem CID 742522) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 3-methyl-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]butan-1-one
PubChem CID742522
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name3-methyl-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]butan-1-one
SMILESCc1ccc(CN2CCN(C(=O)CC(C)C)CC2)cc1
InChIInChI=1S/C17H26N2O/c1-14(2)12-17(20)19-10-8-18(9-11-19)13-16-6-4-15(3)5-7-16/h4-7,14H,8-13H2,1-3H3
InChIKeyPPVDTNRHLCMVJZ-UHFFFAOYSA-N
XLogP2.69
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]butan-1-one (CID 742522) is 3-methyl-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]butan-1-one is Cc1ccc(CN2CCN(C(=O)CC(C)C)CC2)cc1.
What is the InChIKey of 3-methyl-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]butan-1-one?
The InChIKey is PPVDTNRHLCMVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-14(2)12-17(20)19-10-8-18(9-11-19)13-16-6-4-15(3)5-7-16/h4-7,14H,8-13H2,1-3H3.
What are the key properties of 3-methyl-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]butan-1-one?
3-methyl-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]butan-1-one has a molecular weight of 274.41 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 742522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).