2-[[(3S)-3-(2-hydroxyethyl)-4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]phenol

C19H31N3O2 — CID 29219833

IUPAC2-[[(3S)-3-(2-hydroxyethyl)-4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]phenol
SMILESCN1CCC(N2CCN(Cc3ccccc3O)C[C@@H]2CCO)CC1
InChIInChI=1S/C19H31N3O2/c1-20-9-6-17(7-10-20)22-12-11-21(15-18(22)8-13-23)14-16-4-2-3-5-19(16)24/h2-5,17-18,23-24H,6-15H2,1H3/t18-/m0/s1
InChIKeySYYMOAYDYNHFCN-SFHVURJKSA-N
MW333.48 g/mol
LogP1.36
Rot. Bonds5

About 2-[[(3S)-3-(2-hydroxyethyl)-4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]phenol

2-[[(3S)-3-(2-hydroxyethyl)-4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]phenol (PubChem CID 29219833) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 2-[[(3S)-3-(2-hydroxyethyl)-4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]phenol.

Molecular Properties

Compound Name2-[[(3S)-3-(2-hydroxyethyl)-4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]phenol
PubChem CID29219833
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Name2-[[(3S)-3-(2-hydroxyethyl)-4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]phenol
SMILESCN1CCC(N2CCN(Cc3ccccc3O)C[C@@H]2CCO)CC1
InChIInChI=1S/C19H31N3O2/c1-20-9-6-17(7-10-20)22-12-11-21(15-18(22)8-13-23)14-16-4-2-3-5-19(16)24/h2-5,17-18,23-24H,6-15H2,1H3/t18-/m0/s1
InChIKeySYYMOAYDYNHFCN-SFHVURJKSA-N
XLogP1.36
TPSA50.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[(3R)-3-(2-hydroxyethyl)-4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]phenol
CID 98575671
2-[1-(1-methylpiperidin-4-yl)-4-[(2-prop-2-enoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 45180019
2-[4-[(2,6-difluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl]ethanol
CID 45251201
2-[(2R)-1-cyclopentyl-4-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 51902901
2-[4-[(2-fluorophenyl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol
CID 45171701
2-[(2S)-1-cyclopentyl-4-(naphthalen-1-ylmethyl)piperazin-2-yl]ethanol
CID 29215594
2-[(2S)-4-[(2-methoxyphenyl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol
CID 51635269
4-chloro-2-[[4-cyclohexyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol
CID 45204573
2-[4-[(3,4-dimethoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl]ethanol
CID 45243864
2-[(2S)-1-(1-methylpiperidin-4-yl)-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperazin-2-yl]ethanol
CID 29026763
2-[[(3S)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol
CID 30868105
2-[1-cyclopentyl-4-[[2-(difluoromethoxy)phenyl]methyl]piperazin-2-yl]ethanol
CID 45240114

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-(2-hydroxyethyl)-4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]phenol?
The IUPAC name of 2-[[(3S)-3-(2-hydroxyethyl)-4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]phenol (CID 29219833) is 2-[[(3S)-3-(2-hydroxyethyl)-4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]phenol.
What is the SMILES notation for 2-[[(3S)-3-(2-hydroxyethyl)-4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]phenol?
The canonical SMILES for 2-[[(3S)-3-(2-hydroxyethyl)-4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]phenol is CN1CCC(N2CCN(Cc3ccccc3O)C[C@@H]2CCO)CC1.
What is the InChIKey of 2-[[(3S)-3-(2-hydroxyethyl)-4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]phenol?
The InChIKey is SYYMOAYDYNHFCN-SFHVURJKSA-N. The full InChI is InChI=1S/C19H31N3O2/c1-20-9-6-17(7-10-20)22-12-11-21(15-18(22)8-13-23)14-16-4-2-3-5-19(16)24/h2-5,17-18,23-24H,6-15H2,1H3/t18-/m0/s1.
What are the key properties of 2-[[(3S)-3-(2-hydroxyethyl)-4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]phenol?
2-[[(3S)-3-(2-hydroxyethyl)-4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]phenol has a molecular weight of 333.48 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-(2-hydroxyethyl)-4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]phenol is sourced from PubChem (CID 29219833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).