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

C21H35N3O2 — CID 29025292

IUPAC4-[[(3S)-3-(2-hydroxyethyl)-4-(1-propan-2-ylpiperidin-4-yl)piperazin-1-yl]methyl]phenol
SMILESCC(C)N1CCC(N2CCN(Cc3ccc(O)cc3)C[C@@H]2CCO)CC1
InChIInChI=1S/C21H35N3O2/c1-17(2)23-10-7-19(8-11-23)24-13-12-22(16-20(24)9-14-25)15-18-3-5-21(26)6-4-18/h3-6,17,19-20,25-26H,7-16H2,1-2H3/t20-/m0/s1
InChIKeyPGTCHVIKPJBJMY-FQEVSTJZSA-N
MW361.53 g/mol
LogP2.13
Rot. Bonds6

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

4-[[(3S)-3-(2-hydroxyethyl)-4-(1-propan-2-ylpiperidin-4-yl)piperazin-1-yl]methyl]phenol (PubChem CID 29025292) has the molecular formula C21H35N3O2 and a molecular weight of 361.53 g/mol. Its IUPAC name is 4-[[(3S)-3-(2-hydroxyethyl)-4-(1-propan-2-ylpiperidin-4-yl)piperazin-1-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[(3S)-3-(2-hydroxyethyl)-4-(1-propan-2-ylpiperidin-4-yl)piperazin-1-yl]methyl]phenol
PubChem CID29025292
Molecular FormulaC21H35N3O2
Molecular Weight361.53 g/mol
Exact Mass361.27
IUPAC Name4-[[(3S)-3-(2-hydroxyethyl)-4-(1-propan-2-ylpiperidin-4-yl)piperazin-1-yl]methyl]phenol
SMILESCC(C)N1CCC(N2CCN(Cc3ccc(O)cc3)C[C@@H]2CCO)CC1
InChIInChI=1S/C21H35N3O2/c1-17(2)23-10-7-19(8-11-23)24-13-12-22(16-20(24)9-14-25)15-18-3-5-21(26)6-4-18/h3-6,17,19-20,25-26H,7-16H2,1-2H3/t20-/m0/s1
InChIKeyPGTCHVIKPJBJMY-FQEVSTJZSA-N
XLogP2.13
TPSA50.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[(3S)-3-(2-hydroxyethyl)-4-(1-propan-2-ylpiperidin-4-yl)piperazin-1-yl]methyl]phenol with MolForge

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Related Compounds

2-[4-[(4-ethylphenyl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol
CID 45186472
2-[(2S)-4-[[4-(2-methylpropyl)phenyl]methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol
CID 30733316
2-[(2R)-1-(1-propan-2-ylpiperidin-4-yl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-2-yl]ethanol
CID 98587542
2-[1-(1-propan-2-ylpiperidin-4-yl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 45178979
2-[(2S)-4-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol
CID 28685472
2-[(2R)-4-[(2,4-difluorophenyl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol
CID 98578927
2-[4-[(2-fluorophenyl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol
CID 45171701
2-[(2S)-4-[(2-methoxyphenyl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol
CID 51635269
2-[(2R)-4-[[3-(2-methylphenyl)phenyl]methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol
CID 51622956
2-[4-(2,2-dimethylpropyl)-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol
CID 45211321
2-[4-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol
CID 45210237
2-[(2R)-4-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol
CID 98579376

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-3-(2-hydroxyethyl)-4-(1-propan-2-ylpiperidin-4-yl)piperazin-1-yl]methyl]phenol?
The IUPAC name of 4-[[(3S)-3-(2-hydroxyethyl)-4-(1-propan-2-ylpiperidin-4-yl)piperazin-1-yl]methyl]phenol (CID 29025292) is 4-[[(3S)-3-(2-hydroxyethyl)-4-(1-propan-2-ylpiperidin-4-yl)piperazin-1-yl]methyl]phenol.
What is the SMILES notation for 4-[[(3S)-3-(2-hydroxyethyl)-4-(1-propan-2-ylpiperidin-4-yl)piperazin-1-yl]methyl]phenol?
The canonical SMILES for 4-[[(3S)-3-(2-hydroxyethyl)-4-(1-propan-2-ylpiperidin-4-yl)piperazin-1-yl]methyl]phenol is CC(C)N1CCC(N2CCN(Cc3ccc(O)cc3)C[C@@H]2CCO)CC1.
What is the InChIKey of 4-[[(3S)-3-(2-hydroxyethyl)-4-(1-propan-2-ylpiperidin-4-yl)piperazin-1-yl]methyl]phenol?
The InChIKey is PGTCHVIKPJBJMY-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H35N3O2/c1-17(2)23-10-7-19(8-11-23)24-13-12-22(16-20(24)9-14-25)15-18-3-5-21(26)6-4-18/h3-6,17,19-20,25-26H,7-16H2,1-2H3/t20-/m0/s1.
What are the key properties of 4-[[(3S)-3-(2-hydroxyethyl)-4-(1-propan-2-ylpiperidin-4-yl)piperazin-1-yl]methyl]phenol?
4-[[(3S)-3-(2-hydroxyethyl)-4-(1-propan-2-ylpiperidin-4-yl)piperazin-1-yl]methyl]phenol has a molecular weight of 361.53 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-3-(2-hydroxyethyl)-4-(1-propan-2-ylpiperidin-4-yl)piperazin-1-yl]methyl]phenol is sourced from PubChem (CID 29025292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).