2-[(2S)-4-[[4-(2-methylpropyl)phenyl]methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol

C25H43N3O — CID 30733316

IUPAC2-[(2S)-4-[[4-(2-methylpropyl)phenyl]methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol
SMILESCC(C)Cc1ccc(CN2CCN(C3CCN(C(C)C)CC3)[C@@H](CCO)C2)cc1
InChIInChI=1S/C25H43N3O/c1-20(2)17-22-5-7-23(8-6-22)18-26-14-15-28(25(19-26)11-16-29)24-9-12-27(13-10-24)21(3)4/h5-8,20-21,24-25,29H,9-19H2,1-4H3/t25-/m0/s1
InChIKeyZJXWRTFABUGCHU-VWLOTQADSA-N
MW401.64 g/mol
LogP3.63
Rot. Bonds8

About 2-[(2S)-4-[[4-(2-methylpropyl)phenyl]methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol

2-[(2S)-4-[[4-(2-methylpropyl)phenyl]methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol (PubChem CID 30733316) has the molecular formula C25H43N3O and a molecular weight of 401.64 g/mol. Its IUPAC name is 2-[(2S)-4-[[4-(2-methylpropyl)phenyl]methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2S)-4-[[4-(2-methylpropyl)phenyl]methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol
PubChem CID30733316
Molecular FormulaC25H43N3O
Molecular Weight401.64 g/mol
Exact Mass401.34
IUPAC Name2-[(2S)-4-[[4-(2-methylpropyl)phenyl]methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol
SMILESCC(C)Cc1ccc(CN2CCN(C3CCN(C(C)C)CC3)[C@@H](CCO)C2)cc1
InChIInChI=1S/C25H43N3O/c1-20(2)17-22-5-7-23(8-6-22)18-26-14-15-28(25(19-26)11-16-29)24-9-12-27(13-10-24)21(3)4/h5-8,20-21,24-25,29H,9-19H2,1-4H3/t25-/m0/s1
InChIKeyZJXWRTFABUGCHU-VWLOTQADSA-N
XLogP3.63
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.64
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(2S)-4-[[4-(2-methylpropyl)phenyl]methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol with MolForge

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Related Compounds

4-[[(3S)-3-(2-hydroxyethyl)-4-(1-propan-2-ylpiperidin-4-yl)piperazin-1-yl]methyl]phenol
CID 29025292
2-[4-[(4-ethylphenyl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol
CID 45186472
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-[4-[(2-fluorophenyl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol
CID 45171701
2-[(2R)-4-[(2,4-difluorophenyl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol
CID 98578927
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 2-[(2S)-4-[[4-(2-methylpropyl)phenyl]methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol?
The IUPAC name of 2-[(2S)-4-[[4-(2-methylpropyl)phenyl]methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol (CID 30733316) is 2-[(2S)-4-[[4-(2-methylpropyl)phenyl]methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[(2S)-4-[[4-(2-methylpropyl)phenyl]methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol?
The canonical SMILES for 2-[(2S)-4-[[4-(2-methylpropyl)phenyl]methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol is CC(C)Cc1ccc(CN2CCN(C3CCN(C(C)C)CC3)[C@@H](CCO)C2)cc1.
What is the InChIKey of 2-[(2S)-4-[[4-(2-methylpropyl)phenyl]methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol?
The InChIKey is ZJXWRTFABUGCHU-VWLOTQADSA-N. The full InChI is InChI=1S/C25H43N3O/c1-20(2)17-22-5-7-23(8-6-22)18-26-14-15-28(25(19-26)11-16-29)24-9-12-27(13-10-24)21(3)4/h5-8,20-21,24-25,29H,9-19H2,1-4H3/t25-/m0/s1.
What are the key properties of 2-[(2S)-4-[[4-(2-methylpropyl)phenyl]methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol?
2-[(2S)-4-[[4-(2-methylpropyl)phenyl]methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol has a molecular weight of 401.64 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[[4-(2-methylpropyl)phenyl]methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol is sourced from PubChem (CID 30733316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).