1-[(3S,5R)-3-(4-benzylpiperazine-1-carbonyl)-5-(3-methylphenyl)piperidin-1-yl]ethanone

C26H33N3O2 — CID 92995292

IUPAC1-[(3S,5R)-3-(4-benzylpiperazine-1-carbonyl)-5-(3-methylphenyl)piperidin-1-yl]ethanone
SMILESCC(=O)N1C[C@@H](C(=O)N2CCN(Cc3ccccc3)CC2)C[C@H](c2cccc(C)c2)C1
InChIInChI=1S/C26H33N3O2/c1-20-7-6-10-23(15-20)24-16-25(19-29(18-24)21(2)30)26(31)28-13-11-27(12-14-28)17-22-8-4-3-5-9-22/h3-10,15,24-25H,11-14,16-19H2,1-2H3/t24-,25-/m0/s1
InChIKeyWKERQUNGZIHBDA-DQEYMECFSA-N
MW419.57 g/mol
LogP3.29
Rot. Bonds4

About 1-[(3S,5R)-3-(4-benzylpiperazine-1-carbonyl)-5-(3-methylphenyl)piperidin-1-yl]ethanone

1-[(3S,5R)-3-(4-benzylpiperazine-1-carbonyl)-5-(3-methylphenyl)piperidin-1-yl]ethanone (PubChem CID 92995292) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is 1-[(3S,5R)-3-(4-benzylpiperazine-1-carbonyl)-5-(3-methylphenyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,5R)-3-(4-benzylpiperazine-1-carbonyl)-5-(3-methylphenyl)piperidin-1-yl]ethanone
PubChem CID92995292
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC Name1-[(3S,5R)-3-(4-benzylpiperazine-1-carbonyl)-5-(3-methylphenyl)piperidin-1-yl]ethanone
SMILESCC(=O)N1C[C@@H](C(=O)N2CCN(Cc3ccccc3)CC2)C[C@H](c2cccc(C)c2)C1
InChIInChI=1S/C26H33N3O2/c1-20-7-6-10-23(15-20)24-16-25(19-29(18-24)21(2)30)26(31)28-13-11-27(12-14-28)17-22-8-4-3-5-9-22/h3-10,15,24-25H,11-14,16-19H2,1-2H3/t24-,25-/m0/s1
InChIKeyWKERQUNGZIHBDA-DQEYMECFSA-N
XLogP3.29
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3S,5R)-3-(4-benzylpiperazine-1-carbonyl)-5-(3-methylphenyl)piperidin-1-yl]ethanone 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

1-[3-(4-benzylpiperazine-1-carbonyl)-5-(3-methylphenyl)piperidin-1-yl]ethanone
CID 46065202
[3-(4-benzylpiperazine-1-carbonyl)-5-phenylpiperidin-1-yl]-cyclopropylmethanone
CID 42865330
[1-benzoyl-5-(3-methylphenyl)piperidin-3-yl]-(4-benzylpiperidin-1-yl)methanone
CID 42868439
1-[3-(3-methylphenyl)-5-(morpholine-4-carbonyl)piperidin-1-yl]-2-phenylethanone
CID 46166988
ethyl (3R)-1-[(3R,5R)-1-acetyl-5-(3-methylphenyl)piperidine-3-carbonyl]piperidine-3-carboxylate
CID 92995295
(4-benzylpiperazin-1-yl)-[(3S,5R)-5-(4-fluoro-3-methylphenyl)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]methanone
CID 92997366
(4-benzylpiperazin-1-yl)-[(3S,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluoro-3-methylphenyl)piperidin-3-yl]methanone
CID 92997394
3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 84927779
cyclopentyl-[3-(3-methylphenyl)-5-(morpholine-4-carbonyl)piperidin-1-yl]methanone
CID 42865360
(3S,5S)-1-benzyl-N-(4-methoxyphenyl)-5-(3-methylphenyl)piperidine-3-carboxamide
CID 92996083
(3R,5S)-1-benzyl-5-(3-methylphenyl)-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide
CID 92996089
1-[4-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 20754491

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5R)-3-(4-benzylpiperazine-1-carbonyl)-5-(3-methylphenyl)piperidin-1-yl]ethanone?
The IUPAC name of 1-[(3S,5R)-3-(4-benzylpiperazine-1-carbonyl)-5-(3-methylphenyl)piperidin-1-yl]ethanone (CID 92995292) is 1-[(3S,5R)-3-(4-benzylpiperazine-1-carbonyl)-5-(3-methylphenyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S,5R)-3-(4-benzylpiperazine-1-carbonyl)-5-(3-methylphenyl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S,5R)-3-(4-benzylpiperazine-1-carbonyl)-5-(3-methylphenyl)piperidin-1-yl]ethanone is CC(=O)N1C[C@@H](C(=O)N2CCN(Cc3ccccc3)CC2)C[C@H](c2cccc(C)c2)C1.
What is the InChIKey of 1-[(3S,5R)-3-(4-benzylpiperazine-1-carbonyl)-5-(3-methylphenyl)piperidin-1-yl]ethanone?
The InChIKey is WKERQUNGZIHBDA-DQEYMECFSA-N. The full InChI is InChI=1S/C26H33N3O2/c1-20-7-6-10-23(15-20)24-16-25(19-29(18-24)21(2)30)26(31)28-13-11-27(12-14-28)17-22-8-4-3-5-9-22/h3-10,15,24-25H,11-14,16-19H2,1-2H3/t24-,25-/m0/s1.
What are the key properties of 1-[(3S,5R)-3-(4-benzylpiperazine-1-carbonyl)-5-(3-methylphenyl)piperidin-1-yl]ethanone?
1-[(3S,5R)-3-(4-benzylpiperazine-1-carbonyl)-5-(3-methylphenyl)piperidin-1-yl]ethanone has a molecular weight of 419.57 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5R)-3-(4-benzylpiperazine-1-carbonyl)-5-(3-methylphenyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 92995292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).