4-chloro-2-[[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]methyl]phenol

C22H29ClN2O2 — CID 45219951

IUPAC4-chloro-2-[[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]methyl]phenol
SMILESOCCC1CN(Cc2cc(Cl)ccc2O)CCN1CCCc1ccccc1
InChIInChI=1S/C22H29ClN2O2/c23-20-8-9-22(27)19(15-20)16-24-12-13-25(21(17-24)10-14-26)11-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-9,15,21,26-27H,4,7,10-14,16-17H2
InChIKeyVJXUNKKGEDZDFP-UHFFFAOYSA-N
MW388.94 g/mol
LogP3.55
Rot. Bonds8

About 4-chloro-2-[[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]methyl]phenol

4-chloro-2-[[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]methyl]phenol (PubChem CID 45219951) has the molecular formula C22H29ClN2O2 and a molecular weight of 388.94 g/mol. Its IUPAC name is 4-chloro-2-[[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]methyl]phenol
PubChem CID45219951
Molecular FormulaC22H29ClN2O2
Molecular Weight388.94 g/mol
Exact Mass388.19
IUPAC Name4-chloro-2-[[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]methyl]phenol
SMILESOCCC1CN(Cc2cc(Cl)ccc2O)CCN1CCCc1ccccc1
InChIInChI=1S/C22H29ClN2O2/c23-20-8-9-22(27)19(15-20)16-24-12-13-25(21(17-24)10-14-26)11-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-9,15,21,26-27H,4,7,10-14,16-17H2
InChIKeyVJXUNKKGEDZDFP-UHFFFAOYSA-N
XLogP3.55
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.94
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-phenylpropyl)piperazin-1-yl]methyl]-4-methoxyphenol
CID 51723076
2-[4-[(2,4-difluorophenyl)methyl]-1-(3-phenylpropyl)piperazin-2-yl]ethanol
CID 56707189
2-[[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]methyl]-5-methoxyphenol
CID 23723691
4-[[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]methyl]-2-methoxyphenol
CID 45246871
4-chloro-2-[[3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]phenol
CID 45187791
2-[4-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-1-(3-phenylpropyl)piperazin-2-yl]ethanol
CID 45172721
2-[4-[(4-ethynylphenyl)methyl]-1-(3-phenylpropyl)piperazin-2-yl]ethanol
CID 23723883
2-[[4-benzyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methoxyphenol
CID 45180634
4-chloro-2-[[4-cyclohexyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol
CID 45204573
2-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-1-(3-phenylpropyl)piperazin-2-yl]ethanol
CID 29212312
2-[1-(3-phenylpropyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 45211000
2-[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-1-(3-phenylpropyl)piperazin-2-yl]ethanol
CID 45243889

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]methyl]phenol?
The IUPAC name of 4-chloro-2-[[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]methyl]phenol (CID 45219951) is 4-chloro-2-[[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]methyl]phenol.
What is the SMILES notation for 4-chloro-2-[[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]methyl]phenol?
The canonical SMILES for 4-chloro-2-[[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]methyl]phenol is OCCC1CN(Cc2cc(Cl)ccc2O)CCN1CCCc1ccccc1.
What is the InChIKey of 4-chloro-2-[[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]methyl]phenol?
The InChIKey is VJXUNKKGEDZDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2O2/c23-20-8-9-22(27)19(15-20)16-24-12-13-25(21(17-24)10-14-26)11-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-9,15,21,26-27H,4,7,10-14,16-17H2.
What are the key properties of 4-chloro-2-[[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]methyl]phenol?
4-chloro-2-[[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]methyl]phenol has a molecular weight of 388.94 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]methyl]phenol is sourced from PubChem (CID 45219951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).