methyl 3-methyl-6-[4-(3-methylphenyl)piperazin-1-yl]-3-phenylhexanoate

C25H34N2O2 — CID 142045206

IUPACmethyl 3-methyl-6-[4-(3-methylphenyl)piperazin-1-yl]-3-phenylhexanoate
SMILESCOC(=O)CC(C)(CCCN1CCN(c2cccc(C)c2)CC1)c1ccccc1
InChIInChI=1S/C25H34N2O2/c1-21-9-7-12-23(19-21)27-17-15-26(16-18-27)14-8-13-25(2,20-24(28)29-3)22-10-5-4-6-11-22/h4-7,9-12,19H,8,13-18,20H2,1-3H3
InChIKeyBNKQVNOMEAEMHJ-UHFFFAOYSA-N
MW394.56 g/mol
LogP4.42
Rot. Bonds8

About methyl 3-methyl-6-[4-(3-methylphenyl)piperazin-1-yl]-3-phenylhexanoate

methyl 3-methyl-6-[4-(3-methylphenyl)piperazin-1-yl]-3-phenylhexanoate (PubChem CID 142045206) has the molecular formula C25H34N2O2 and a molecular weight of 394.56 g/mol. Its IUPAC name is methyl 3-methyl-6-[4-(3-methylphenyl)piperazin-1-yl]-3-phenylhexanoate.

Molecular Properties

Compound Namemethyl 3-methyl-6-[4-(3-methylphenyl)piperazin-1-yl]-3-phenylhexanoate
PubChem CID142045206
Molecular FormulaC25H34N2O2
Molecular Weight394.56 g/mol
Exact Mass394.26
IUPAC Namemethyl 3-methyl-6-[4-(3-methylphenyl)piperazin-1-yl]-3-phenylhexanoate
SMILESCOC(=O)CC(C)(CCCN1CCN(c2cccc(C)c2)CC1)c1ccccc1
InChIInChI=1S/C25H34N2O2/c1-21-9-7-12-23(19-21)27-17-15-26(16-18-27)14-8-13-25(2,20-24(28)29-3)22-10-5-4-6-11-22/h4-7,9-12,19H,8,13-18,20H2,1-3H3
InChIKeyBNKQVNOMEAEMHJ-UHFFFAOYSA-N
XLogP4.42
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-methyl-6-[4-(3-methylphenyl)piperazin-1-yl]-3-phenylhexanoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 6-[4-(4-bromophenyl)piperazin-1-yl]-3-methyl-3-phenylhexanoate
CID 142045202
methyl 6-[4-(4-ethylphenyl)piperazin-1-yl]-3-methyl-3-phenylhexanoate
CID 142045214
methyl 5-[4-(3-chlorophenyl)piperazin-1-yl]-2-methyl-2-phenylpentanoate
CID 15515475
methyl 3-methyl-6-[4-[[2-(3-methylphenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate
CID 22995688
ethyl 2-ethyl-5-[4-[3-(3-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate
CID 91085333
methyl 2-methyl-2-phenyl-5-[4-[3-[3-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]pentanoate
CID 90972319
ethyl 5-[4-(3-methoxyphenyl)piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanoate
CID 46183484
N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]benzamide
CID 30885244
2-methoxy-5-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 55662172
3-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid;dihydrochloride
CID 43810604
2-chloro-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]benzamide
CID 38441075
2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 39306024

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-6-[4-(3-methylphenyl)piperazin-1-yl]-3-phenylhexanoate?
The IUPAC name of methyl 3-methyl-6-[4-(3-methylphenyl)piperazin-1-yl]-3-phenylhexanoate (CID 142045206) is methyl 3-methyl-6-[4-(3-methylphenyl)piperazin-1-yl]-3-phenylhexanoate.
What is the SMILES notation for methyl 3-methyl-6-[4-(3-methylphenyl)piperazin-1-yl]-3-phenylhexanoate?
The canonical SMILES for methyl 3-methyl-6-[4-(3-methylphenyl)piperazin-1-yl]-3-phenylhexanoate is COC(=O)CC(C)(CCCN1CCN(c2cccc(C)c2)CC1)c1ccccc1.
What is the InChIKey of methyl 3-methyl-6-[4-(3-methylphenyl)piperazin-1-yl]-3-phenylhexanoate?
The InChIKey is BNKQVNOMEAEMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O2/c1-21-9-7-12-23(19-21)27-17-15-26(16-18-27)14-8-13-25(2,20-24(28)29-3)22-10-5-4-6-11-22/h4-7,9-12,19H,8,13-18,20H2,1-3H3.
What are the key properties of methyl 3-methyl-6-[4-(3-methylphenyl)piperazin-1-yl]-3-phenylhexanoate?
methyl 3-methyl-6-[4-(3-methylphenyl)piperazin-1-yl]-3-phenylhexanoate has a molecular weight of 394.56 g/mol, XLogP of 4.42, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-6-[4-(3-methylphenyl)piperazin-1-yl]-3-phenylhexanoate is sourced from PubChem (CID 142045206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).