[4-[1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 4-[(tert-butylamino)methyl]benzoate

C32H40N2O4 — CID 54574444

IUPAC[4-[1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 4-[(tert-butylamino)methyl]benzoate
SMILESCC(C(O)c1ccc(OC(=O)c2ccc(CNC(C)(C)C)cc2)cc1)N1CCC(O)(c2ccccc2)CC1
InChIInChI=1S/C32H40N2O4/c1-23(34-20-18-32(37,19-21-34)27-8-6-5-7-9-27)29(35)25-14-16-28(17-15-25)38-30(36)26-12-10-24(11-13-26)22-33-31(2,3)4/h5-17,23,29,33,35,37H,18-22H2,1-4H3
InChIKeyZZOKWLANCCPLKF-UHFFFAOYSA-N
MW516.68 g/mol
LogP5.20
Rot. Bonds8

About [4-[1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 4-[(tert-butylamino)methyl]benzoate

[4-[1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 4-[(tert-butylamino)methyl]benzoate (PubChem CID 54574444) has the molecular formula C32H40N2O4 and a molecular weight of 516.68 g/mol. Its IUPAC name is [4-[1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 4-[(tert-butylamino)methyl]benzoate.

Molecular Properties

Compound Name[4-[1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 4-[(tert-butylamino)methyl]benzoate
PubChem CID54574444
Molecular FormulaC32H40N2O4
Molecular Weight516.68 g/mol
Exact Mass516.30
IUPAC Name[4-[1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 4-[(tert-butylamino)methyl]benzoate
SMILESCC(C(O)c1ccc(OC(=O)c2ccc(CNC(C)(C)C)cc2)cc1)N1CCC(O)(c2ccccc2)CC1
InChIInChI=1S/C32H40N2O4/c1-23(34-20-18-32(37,19-21-34)27-8-6-5-7-9-27)29(35)25-14-16-28(17-15-25)38-30(36)26-12-10-24(11-13-26)22-33-31(2,3)4/h5-17,23,29,33,35,37H,18-22H2,1-4H3
InChIKeyZZOKWLANCCPLKF-UHFFFAOYSA-N
XLogP5.20
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.68
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 3-(3-aminopentan-3-yl)benzoate
CID 67712712
1-[1-(3,5-difluoro-4-hydroxyphenyl)-1-hydroxypropan-2-yl]-4-phenylpiperidin-4-ol
CID 21186599
4-(4-fluorophenyl)-1-[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]piperidin-4-ol
CID 57045332
(2S)-2-(4-hydroxy-4-phenylpiperidin-1-yl)-1-[4-tri(propan-2-yl)silyloxyphenyl]propan-1-one
CID 10457934
[4-(1-phenylethylcarbamoyl)phenyl] 4-ethylbenzoate
CID 23597756
4-(3,5-diiodophenyl)-1-[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]piperidin-4-ol
CID 142950188
4-[[(4-hydroxy-4-phenylcyclohexyl)amino]methyl]benzoic acid
CID 122032866
(4-ethylphenyl) 4-propan-2-ylbenzoate
CID 1406527
2-[4-[3-(4-methoxyphenyl)propyl]piperazin-4-ium-1-yl]-1-phenylpropan-1-ol chloride
CID 110184690
[4-[(tert-butylamino)methyl]phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 59768410
phenyl 4-(3-hydroxybutoxy)benzoate
CID 163536234
1-[3-(3,4-dichlorophenyl)-4-(ethylamino)butan-2-yl]-4-phenylpiperidin-4-ol;hydrochloride
CID 67824870

Frequently Asked Questions

What is the IUPAC name of [4-[1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 4-[(tert-butylamino)methyl]benzoate?
The IUPAC name of [4-[1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 4-[(tert-butylamino)methyl]benzoate (CID 54574444) is [4-[1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 4-[(tert-butylamino)methyl]benzoate.
What is the SMILES notation for [4-[1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 4-[(tert-butylamino)methyl]benzoate?
The canonical SMILES for [4-[1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 4-[(tert-butylamino)methyl]benzoate is CC(C(O)c1ccc(OC(=O)c2ccc(CNC(C)(C)C)cc2)cc1)N1CCC(O)(c2ccccc2)CC1.
What is the InChIKey of [4-[1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 4-[(tert-butylamino)methyl]benzoate?
The InChIKey is ZZOKWLANCCPLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O4/c1-23(34-20-18-32(37,19-21-34)27-8-6-5-7-9-27)29(35)25-14-16-28(17-15-25)38-30(36)26-12-10-24(11-13-26)22-33-31(2,3)4/h5-17,23,29,33,35,37H,18-22H2,1-4H3.
What are the key properties of [4-[1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 4-[(tert-butylamino)methyl]benzoate?
[4-[1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 4-[(tert-butylamino)methyl]benzoate has a molecular weight of 516.68 g/mol, XLogP of 5.20, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 4-[(tert-butylamino)methyl]benzoate is sourced from PubChem (CID 54574444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).