3-methyl-1-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]butan-1-one

C20H26N2O — CID 773342

IUPAC3-methyl-1-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCN(Cc2ccc3ccccc3c2)CC1
InChIInChI=1S/C20H26N2O/c1-16(2)13-20(23)22-11-9-21(10-12-22)15-17-7-8-18-5-3-4-6-19(18)14-17/h3-8,14,16H,9-13,15H2,1-2H3
InChIKeyJDCFPOZCQIHVEV-UHFFFAOYSA-N
MW310.44 g/mol
LogP3.53
Rot. Bonds4

About 3-methyl-1-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]butan-1-one

3-methyl-1-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]butan-1-one (PubChem CID 773342) has the molecular formula C20H26N2O and a molecular weight of 310.44 g/mol. Its IUPAC name is 3-methyl-1-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]butan-1-one
PubChem CID773342
Molecular FormulaC20H26N2O
Molecular Weight310.44 g/mol
Exact Mass310.20
IUPAC Name3-methyl-1-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCN(Cc2ccc3ccccc3c2)CC1
InChIInChI=1S/C20H26N2O/c1-16(2)13-20(23)22-11-9-21(10-12-22)15-17-7-8-18-5-3-4-6-19(18)14-17/h3-8,14,16H,9-13,15H2,1-2H3
InChIKeyJDCFPOZCQIHVEV-UHFFFAOYSA-N
XLogP3.53
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-methyl-1-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]butan-1-one (CID 773342) is 3-methyl-1-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]butan-1-one is CC(C)CC(=O)N1CCN(Cc2ccc3ccccc3c2)CC1.
What is the InChIKey of 3-methyl-1-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]butan-1-one?
The InChIKey is JDCFPOZCQIHVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O/c1-16(2)13-20(23)22-11-9-21(10-12-22)15-17-7-8-18-5-3-4-6-19(18)14-17/h3-8,14,16H,9-13,15H2,1-2H3.
What are the key properties of 3-methyl-1-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]butan-1-one?
3-methyl-1-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]butan-1-one has a molecular weight of 310.44 g/mol, XLogP of 3.53, 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-(naphthalen-2-ylmethyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 773342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).