(2S)-2-[4-[[(3S)-1-benzylpiperidin-3-yl]methyl]phenyl]-3,3-dimethylbutan-1-ol

C25H35NO — CID 139520323

IUPAC(2S)-2-[4-[[(3S)-1-benzylpiperidin-3-yl]methyl]phenyl]-3,3-dimethylbutan-1-ol
SMILESCC(C)(C)[C@H](CO)c1ccc(C[C@@H]2CCCN(Cc3ccccc3)C2)cc1
InChIInChI=1S/C25H35NO/c1-25(2,3)24(19-27)23-13-11-20(12-14-23)16-22-10-7-15-26(18-22)17-21-8-5-4-6-9-21/h4-6,8-9,11-14,22,24,27H,7,10,15-19H2,1-3H3/t22-,24+/m0/s1
InChIKeySTYWMPUKPYWZMZ-LADGPHEKSA-N
MW365.56 g/mol
LogP5.26
Rot. Bonds6

About (2S)-2-[4-[[(3S)-1-benzylpiperidin-3-yl]methyl]phenyl]-3,3-dimethylbutan-1-ol

(2S)-2-[4-[[(3S)-1-benzylpiperidin-3-yl]methyl]phenyl]-3,3-dimethylbutan-1-ol (PubChem CID 139520323) has the molecular formula C25H35NO and a molecular weight of 365.56 g/mol. Its IUPAC name is (2S)-2-[4-[[(3S)-1-benzylpiperidin-3-yl]methyl]phenyl]-3,3-dimethylbutan-1-ol.

Molecular Properties

Compound Name(2S)-2-[4-[[(3S)-1-benzylpiperidin-3-yl]methyl]phenyl]-3,3-dimethylbutan-1-ol
PubChem CID139520323
Molecular FormulaC25H35NO
Molecular Weight365.56 g/mol
Exact Mass365.27
IUPAC Name(2S)-2-[4-[[(3S)-1-benzylpiperidin-3-yl]methyl]phenyl]-3,3-dimethylbutan-1-ol
SMILESCC(C)(C)[C@H](CO)c1ccc(C[C@@H]2CCCN(Cc3ccccc3)C2)cc1
InChIInChI=1S/C25H35NO/c1-25(2,3)24(19-27)23-13-11-20(12-14-23)16-22-10-7-15-26(18-22)17-21-8-5-4-6-9-21/h4-6,8-9,11-14,22,24,27H,7,10,15-19H2,1-3H3/t22-,24+/m0/s1
InChIKeySTYWMPUKPYWZMZ-LADGPHEKSA-N
XLogP5.26
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.56
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-2-[4-[[(3S)-1-benzylpiperidin-3-yl]methyl]phenyl]-3,3-dimethylbutan-1-ol 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

1-(1-benzylpiperidin-3-yl)-3-methylbutan-2-amine
CID 83982592
1-benzyl-3-(chloromethyl)piperidine;hydrochloride
CID 53433579
(3R)-1-benzyl-3-(3-chloropropyl)piperidine
CID 97166703
2-[(3R)-1-benzylpiperidin-3-yl]acetic acid
CID 86313785
2-[1-[(4-tert-butylphenyl)methyl]piperidin-3-yl]ethanol
CID 62355946
2-[[(3S)-1-benzylpiperidin-3-yl]methyl]-2-hydroxypropanedioic acid
CID 174346331
(3S)-1-benzyl-3-(1H-imidazol-2-ylmethyl)piperidine
CID 158336198
[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]methanol
CID 54793850
[(3S)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]methanol
CID 95165485
N-[(1-benzylpiperidin-3-yl)methyl]acetamide
CID 10444612
(2R)-2-[[(3S)-1-benzylpiperidin-3-yl]amino]propan-1-ol
CID 51697425
1-benzyl-3-methylpiperidine
CID 2794856

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[[(3S)-1-benzylpiperidin-3-yl]methyl]phenyl]-3,3-dimethylbutan-1-ol?
The IUPAC name of (2S)-2-[4-[[(3S)-1-benzylpiperidin-3-yl]methyl]phenyl]-3,3-dimethylbutan-1-ol (CID 139520323) is (2S)-2-[4-[[(3S)-1-benzylpiperidin-3-yl]methyl]phenyl]-3,3-dimethylbutan-1-ol.
What is the SMILES notation for (2S)-2-[4-[[(3S)-1-benzylpiperidin-3-yl]methyl]phenyl]-3,3-dimethylbutan-1-ol?
The canonical SMILES for (2S)-2-[4-[[(3S)-1-benzylpiperidin-3-yl]methyl]phenyl]-3,3-dimethylbutan-1-ol is CC(C)(C)[C@H](CO)c1ccc(C[C@@H]2CCCN(Cc3ccccc3)C2)cc1.
What is the InChIKey of (2S)-2-[4-[[(3S)-1-benzylpiperidin-3-yl]methyl]phenyl]-3,3-dimethylbutan-1-ol?
The InChIKey is STYWMPUKPYWZMZ-LADGPHEKSA-N. The full InChI is InChI=1S/C25H35NO/c1-25(2,3)24(19-27)23-13-11-20(12-14-23)16-22-10-7-15-26(18-22)17-21-8-5-4-6-9-21/h4-6,8-9,11-14,22,24,27H,7,10,15-19H2,1-3H3/t22-,24+/m0/s1.
What are the key properties of (2S)-2-[4-[[(3S)-1-benzylpiperidin-3-yl]methyl]phenyl]-3,3-dimethylbutan-1-ol?
(2S)-2-[4-[[(3S)-1-benzylpiperidin-3-yl]methyl]phenyl]-3,3-dimethylbutan-1-ol has a molecular weight of 365.56 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[[(3S)-1-benzylpiperidin-3-yl]methyl]phenyl]-3,3-dimethylbutan-1-ol is sourced from PubChem (CID 139520323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).