3-[(3R,4R)-1-[(2S)-2-[3-(4-hydroxyphenyl)propylamino]-3-phenylpropyl]-2,3-dimethylpiperidin-4-yl]phenol

C31H40N2O2 — CID 70127745

IUPAC3-[(3R,4R)-1-[(2S)-2-[3-(4-hydroxyphenyl)propylamino]-3-phenylpropyl]-2,3-dimethylpiperidin-4-yl]phenol
SMILESCC1[C@H](C)[C@H](c2cccc(O)c2)CCN1C[C@H](Cc1ccccc1)NCCCc1ccc(O)cc1
InChIInChI=1S/C31H40N2O2/c1-23-24(2)33(19-17-31(23)27-11-6-12-30(35)21-27)22-28(20-26-8-4-3-5-9-26)32-18-7-10-25-13-15-29(34)16-14-25/h3-6,8-9,11-16,21,23-24,28,31-32,34-35H,7,10,17-20,22H2,1-2H3/t23-,24?,28-,31+/m0/s1
InChIKeyJQPYBYONSLIEAQ-JQIHPJOFSA-N
MW472.67 g/mol
LogP5.75
Rot. Bonds10

About 3-[(3R,4R)-1-[(2S)-2-[3-(4-hydroxyphenyl)propylamino]-3-phenylpropyl]-2,3-dimethylpiperidin-4-yl]phenol

3-[(3R,4R)-1-[(2S)-2-[3-(4-hydroxyphenyl)propylamino]-3-phenylpropyl]-2,3-dimethylpiperidin-4-yl]phenol (PubChem CID 70127745) has the molecular formula C31H40N2O2 and a molecular weight of 472.67 g/mol. Its IUPAC name is 3-[(3R,4R)-1-[(2S)-2-[3-(4-hydroxyphenyl)propylamino]-3-phenylpropyl]-2,3-dimethylpiperidin-4-yl]phenol.

Molecular Properties

Compound Name3-[(3R,4R)-1-[(2S)-2-[3-(4-hydroxyphenyl)propylamino]-3-phenylpropyl]-2,3-dimethylpiperidin-4-yl]phenol
PubChem CID70127745
Molecular FormulaC31H40N2O2
Molecular Weight472.67 g/mol
Exact Mass472.31
IUPAC Name3-[(3R,4R)-1-[(2S)-2-[3-(4-hydroxyphenyl)propylamino]-3-phenylpropyl]-2,3-dimethylpiperidin-4-yl]phenol
SMILESCC1[C@H](C)[C@H](c2cccc(O)c2)CCN1C[C@H](Cc1ccccc1)NCCCc1ccc(O)cc1
InChIInChI=1S/C31H40N2O2/c1-23-24(2)33(19-17-31(23)27-11-6-12-30(35)21-27)22-28(20-26-8-4-3-5-9-26)32-18-7-10-25-13-15-29(34)16-14-25/h3-6,8-9,11-16,21,23-24,28,31-32,34-35H,7,10,17-20,22H2,1-2H3/t23-,24?,28-,31+/m0/s1
InChIKeyJQPYBYONSLIEAQ-JQIHPJOFSA-N
XLogP5.75
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.67
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-1-[(2S)-2-[3-(4-hydroxyphenyl)propylamino]-3-phenylpropyl]-2,3-dimethylpiperidin-4-yl]phenol?
The IUPAC name of 3-[(3R,4R)-1-[(2S)-2-[3-(4-hydroxyphenyl)propylamino]-3-phenylpropyl]-2,3-dimethylpiperidin-4-yl]phenol (CID 70127745) is 3-[(3R,4R)-1-[(2S)-2-[3-(4-hydroxyphenyl)propylamino]-3-phenylpropyl]-2,3-dimethylpiperidin-4-yl]phenol.
What is the SMILES notation for 3-[(3R,4R)-1-[(2S)-2-[3-(4-hydroxyphenyl)propylamino]-3-phenylpropyl]-2,3-dimethylpiperidin-4-yl]phenol?
The canonical SMILES for 3-[(3R,4R)-1-[(2S)-2-[3-(4-hydroxyphenyl)propylamino]-3-phenylpropyl]-2,3-dimethylpiperidin-4-yl]phenol is CC1[C@H](C)[C@H](c2cccc(O)c2)CCN1C[C@H](Cc1ccccc1)NCCCc1ccc(O)cc1.
What is the InChIKey of 3-[(3R,4R)-1-[(2S)-2-[3-(4-hydroxyphenyl)propylamino]-3-phenylpropyl]-2,3-dimethylpiperidin-4-yl]phenol?
The InChIKey is JQPYBYONSLIEAQ-JQIHPJOFSA-N. The full InChI is InChI=1S/C31H40N2O2/c1-23-24(2)33(19-17-31(23)27-11-6-12-30(35)21-27)22-28(20-26-8-4-3-5-9-26)32-18-7-10-25-13-15-29(34)16-14-25/h3-6,8-9,11-16,21,23-24,28,31-32,34-35H,7,10,17-20,22H2,1-2H3/t23-,24?,28-,31+/m0/s1.
What are the key properties of 3-[(3R,4R)-1-[(2S)-2-[3-(4-hydroxyphenyl)propylamino]-3-phenylpropyl]-2,3-dimethylpiperidin-4-yl]phenol?
3-[(3R,4R)-1-[(2S)-2-[3-(4-hydroxyphenyl)propylamino]-3-phenylpropyl]-2,3-dimethylpiperidin-4-yl]phenol has a molecular weight of 472.67 g/mol, XLogP of 5.75, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R)-1-[(2S)-2-[3-(4-hydroxyphenyl)propylamino]-3-phenylpropyl]-2,3-dimethylpiperidin-4-yl]phenol is sourced from PubChem (CID 70127745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).