(2S)-4-benzyl-1-[[4-hydroxy-1-(4-methoxyphenyl)piperidin-4-yl]methyl]-N-methylpiperazine-2-carboxamide

C26H36N4O3 — CID 129459468

IUPAC(2S)-4-benzyl-1-[[4-hydroxy-1-(4-methoxyphenyl)piperidin-4-yl]methyl]-N-methylpiperazine-2-carboxamide
SMILESCNC(=O)[C@@H]1CN(Cc2ccccc2)CCN1CC1(O)CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C26H36N4O3/c1-27-25(31)24-19-28(18-21-6-4-3-5-7-21)16-17-30(24)20-26(32)12-14-29(15-13-26)22-8-10-23(33-2)11-9-22/h3-11,24,32H,12-20H2,1-2H3,(H,27,31)/t24-/m0/s1
InChIKeyXNXNAXCROMVYIU-DEOSSOPVSA-N
MW452.60 g/mol
LogP1.96
Rot. Bonds7

About (2S)-4-benzyl-1-[[4-hydroxy-1-(4-methoxyphenyl)piperidin-4-yl]methyl]-N-methylpiperazine-2-carboxamide

(2S)-4-benzyl-1-[[4-hydroxy-1-(4-methoxyphenyl)piperidin-4-yl]methyl]-N-methylpiperazine-2-carboxamide (PubChem CID 129459468) has the molecular formula C26H36N4O3 and a molecular weight of 452.60 g/mol. Its IUPAC name is (2S)-4-benzyl-1-[[4-hydroxy-1-(4-methoxyphenyl)piperidin-4-yl]methyl]-N-methylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-benzyl-1-[[4-hydroxy-1-(4-methoxyphenyl)piperidin-4-yl]methyl]-N-methylpiperazine-2-carboxamide
PubChem CID129459468
Molecular FormulaC26H36N4O3
Molecular Weight452.60 g/mol
Exact Mass452.28
IUPAC Name(2S)-4-benzyl-1-[[4-hydroxy-1-(4-methoxyphenyl)piperidin-4-yl]methyl]-N-methylpiperazine-2-carboxamide
SMILESCNC(=O)[C@@H]1CN(Cc2ccccc2)CCN1CC1(O)CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C26H36N4O3/c1-27-25(31)24-19-28(18-21-6-4-3-5-7-21)16-17-30(24)20-26(32)12-14-29(15-13-26)22-8-10-23(33-2)11-9-22/h3-11,24,32H,12-20H2,1-2H3,(H,27,31)/t24-/m0/s1
InChIKeyXNXNAXCROMVYIU-DEOSSOPVSA-N
XLogP1.96
TPSA68.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze (2S)-4-benzyl-1-[[4-hydroxy-1-(4-methoxyphenyl)piperidin-4-yl]methyl]-N-methylpiperazine-2-carboxamide 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

4-benzyl-1-[4-(4-methoxyphenyl)oxane-4-carbonyl]-N-methylpiperazine-2-carboxamide
CID 132779506
(2S)-4-benzyl-N-methyl-1-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]piperazine-2-carboxamide
CID 124963276
(2S)-4-benzyl-1-[[4-hydroxy-1-(2-methylphenyl)piperidin-4-yl]methyl]piperazine-2-carboxamide
CID 125009473
1-[[1-(4-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-4-(4-methoxyphenyl)piperazine-2-carboxamide
CID 110152315
(4-benzylpiperazin-1-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 108989482
(2S)-1-(2-amino-2-oxoethyl)-4-(4-methoxyphenyl)-N-methylpiperazine-2-carboxamide
CID 95821736
(2S)-4-benzyl-1-[2-(4-methoxyanilino)pyridine-3-carbonyl]-N-methylpiperazine-2-carboxamide
CID 129455052
(2S)-4-benzyl-1-[2-(2-ethylanilino)-2-oxoethyl]-N-methylpiperazine-2-carboxamide
CID 124990413
(2S)-4-benzyl-N-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide
CID 125020372
1-[(4-methoxyphenyl)methyl]-N-methylazetidine-3-carboxamide
CID 176930266
(2R)-4-benzyl-N-methyl-1-[[3-(pyridin-3-ylmethoxy)phenyl]methyl]piperazine-2-carboxamide
CID 129458144
2-(1-benzyl-4-hydroxypiperidin-4-yl)-1-(4-methoxyphenyl)ethanone;hydrobromide
CID 67119971

Frequently Asked Questions

What is the IUPAC name of (2S)-4-benzyl-1-[[4-hydroxy-1-(4-methoxyphenyl)piperidin-4-yl]methyl]-N-methylpiperazine-2-carboxamide?
The IUPAC name of (2S)-4-benzyl-1-[[4-hydroxy-1-(4-methoxyphenyl)piperidin-4-yl]methyl]-N-methylpiperazine-2-carboxamide (CID 129459468) is (2S)-4-benzyl-1-[[4-hydroxy-1-(4-methoxyphenyl)piperidin-4-yl]methyl]-N-methylpiperazine-2-carboxamide.
What is the SMILES notation for (2S)-4-benzyl-1-[[4-hydroxy-1-(4-methoxyphenyl)piperidin-4-yl]methyl]-N-methylpiperazine-2-carboxamide?
The canonical SMILES for (2S)-4-benzyl-1-[[4-hydroxy-1-(4-methoxyphenyl)piperidin-4-yl]methyl]-N-methylpiperazine-2-carboxamide is CNC(=O)[C@@H]1CN(Cc2ccccc2)CCN1CC1(O)CCN(c2ccc(OC)cc2)CC1.
What is the InChIKey of (2S)-4-benzyl-1-[[4-hydroxy-1-(4-methoxyphenyl)piperidin-4-yl]methyl]-N-methylpiperazine-2-carboxamide?
The InChIKey is XNXNAXCROMVYIU-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H36N4O3/c1-27-25(31)24-19-28(18-21-6-4-3-5-7-21)16-17-30(24)20-26(32)12-14-29(15-13-26)22-8-10-23(33-2)11-9-22/h3-11,24,32H,12-20H2,1-2H3,(H,27,31)/t24-/m0/s1.
What are the key properties of (2S)-4-benzyl-1-[[4-hydroxy-1-(4-methoxyphenyl)piperidin-4-yl]methyl]-N-methylpiperazine-2-carboxamide?
(2S)-4-benzyl-1-[[4-hydroxy-1-(4-methoxyphenyl)piperidin-4-yl]methyl]-N-methylpiperazine-2-carboxamide has a molecular weight of 452.60 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-benzyl-1-[[4-hydroxy-1-(4-methoxyphenyl)piperidin-4-yl]methyl]-N-methylpiperazine-2-carboxamide is sourced from PubChem (CID 129459468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).