4-[(3S,4S)-4-(4-methoxyphenyl)hexan-3-yl]-2-[(4-methylpiperazin-1-yl)methyl]phenol

C25H36N2O2 — CID 92573788

IUPAC4-[(3S,4S)-4-(4-methoxyphenyl)hexan-3-yl]-2-[(4-methylpiperazin-1-yl)methyl]phenol
SMILESCC[C@H](c1ccc(OC)cc1)[C@H](CC)c1ccc(O)c(CN2CCN(C)CC2)c1
InChIInChI=1S/C25H36N2O2/c1-5-23(19-7-10-22(29-4)11-8-19)24(6-2)20-9-12-25(28)21(17-20)18-27-15-13-26(3)14-16-27/h7-12,17,23-24,28H,5-6,13-16,18H2,1-4H3/t23-,24-/m1/s1
InChIKeyORAVMMPYPPCELG-DNQXCXABSA-N
MW396.58 g/mol
LogP4.84
Rot. Bonds8

About 4-[(3S,4S)-4-(4-methoxyphenyl)hexan-3-yl]-2-[(4-methylpiperazin-1-yl)methyl]phenol

4-[(3S,4S)-4-(4-methoxyphenyl)hexan-3-yl]-2-[(4-methylpiperazin-1-yl)methyl]phenol (PubChem CID 92573788) has the molecular formula C25H36N2O2 and a molecular weight of 396.58 g/mol. Its IUPAC name is 4-[(3S,4S)-4-(4-methoxyphenyl)hexan-3-yl]-2-[(4-methylpiperazin-1-yl)methyl]phenol.

Molecular Properties

Compound Name4-[(3S,4S)-4-(4-methoxyphenyl)hexan-3-yl]-2-[(4-methylpiperazin-1-yl)methyl]phenol
PubChem CID92573788
Molecular FormulaC25H36N2O2
Molecular Weight396.58 g/mol
Exact Mass396.28
IUPAC Name4-[(3S,4S)-4-(4-methoxyphenyl)hexan-3-yl]-2-[(4-methylpiperazin-1-yl)methyl]phenol
SMILESCC[C@H](c1ccc(OC)cc1)[C@H](CC)c1ccc(O)c(CN2CCN(C)CC2)c1
InChIInChI=1S/C25H36N2O2/c1-5-23(19-7-10-22(29-4)11-8-19)24(6-2)20-9-12-25(28)21(17-20)18-27-15-13-26(3)14-16-27/h7-12,17,23-24,28H,5-6,13-16,18H2,1-4H3/t23-,24-/m1/s1
InChIKeyORAVMMPYPPCELG-DNQXCXABSA-N
XLogP4.84
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 4-[(3S,4S)-4-(4-methoxyphenyl)hexan-3-yl]-2-[(4-methylpiperazin-1-yl)methyl]phenol 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-methoxy-2-[(4-propylpiperazin-1-yl)methyl]phenol
CID 82975290
5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]aniline
CID 59353063
4-[(3S,4R)-4-(4-methoxyphenyl)hexan-3-yl]phenol
CID 11954178
4-bromo-2-[(4-methylpiperazin-1-yl)methyl]phenol
CID 46840105
2-[[4-(1-aminoethyl)piperidin-1-yl]methyl]-4-methoxyphenol
CID 55217645
4-methoxy-2-(1,4,7-triazonan-1-ylmethyl)phenol
CID 165144364
2-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]-4-methoxyphenol
CID 1371281
2-[4-[(2-hydroxy-5-methoxyphenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 65061405
2-[(3,4-dimethylpiperazin-1-yl)methyl]-4-methoxyphenol
CID 82980053
2-[(4-methylpiperazin-1-yl)methyl]-4-pyrimidin-2-ylphenol
CID 135882148
1-[2-chloro-2-(4-methoxyphenyl)ethyl]-4-methylpiperazine
CID 82214808
(1R)-1-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanamine
CID 30814031

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4S)-4-(4-methoxyphenyl)hexan-3-yl]-2-[(4-methylpiperazin-1-yl)methyl]phenol?
The IUPAC name of 4-[(3S,4S)-4-(4-methoxyphenyl)hexan-3-yl]-2-[(4-methylpiperazin-1-yl)methyl]phenol (CID 92573788) is 4-[(3S,4S)-4-(4-methoxyphenyl)hexan-3-yl]-2-[(4-methylpiperazin-1-yl)methyl]phenol.
What is the SMILES notation for 4-[(3S,4S)-4-(4-methoxyphenyl)hexan-3-yl]-2-[(4-methylpiperazin-1-yl)methyl]phenol?
The canonical SMILES for 4-[(3S,4S)-4-(4-methoxyphenyl)hexan-3-yl]-2-[(4-methylpiperazin-1-yl)methyl]phenol is CC[C@H](c1ccc(OC)cc1)[C@H](CC)c1ccc(O)c(CN2CCN(C)CC2)c1.
What is the InChIKey of 4-[(3S,4S)-4-(4-methoxyphenyl)hexan-3-yl]-2-[(4-methylpiperazin-1-yl)methyl]phenol?
The InChIKey is ORAVMMPYPPCELG-DNQXCXABSA-N. The full InChI is InChI=1S/C25H36N2O2/c1-5-23(19-7-10-22(29-4)11-8-19)24(6-2)20-9-12-25(28)21(17-20)18-27-15-13-26(3)14-16-27/h7-12,17,23-24,28H,5-6,13-16,18H2,1-4H3/t23-,24-/m1/s1.
What are the key properties of 4-[(3S,4S)-4-(4-methoxyphenyl)hexan-3-yl]-2-[(4-methylpiperazin-1-yl)methyl]phenol?
4-[(3S,4S)-4-(4-methoxyphenyl)hexan-3-yl]-2-[(4-methylpiperazin-1-yl)methyl]phenol has a molecular weight of 396.58 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4S)-4-(4-methoxyphenyl)hexan-3-yl]-2-[(4-methylpiperazin-1-yl)methyl]phenol is sourced from PubChem (CID 92573788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).