3-(3-hydroxy-3-methylbut-1-ynyl)-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]benzamide

C24H28N2O3 — CID 131915003

IUPAC3-(3-hydroxy-3-methylbut-1-ynyl)-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]benzamide
SMILESCC(C)(O)C#Cc1cccc(C(=O)NC2CCN(Cc3cccc(O)c3)CC2)c1
InChIInChI=1S/C24H28N2O3/c1-24(2,29)12-9-18-5-3-7-20(15-18)23(28)25-21-10-13-26(14-11-21)17-19-6-4-8-22(27)16-19/h3-8,15-16,21,27,29H,10-11,13-14,17H2,1-2H3,(H,25,28)
InChIKeyGQOMUPTXGRBDHT-UHFFFAOYSA-N
MW392.50 g/mol
LogP2.91
Rot. Bonds4

About 3-(3-hydroxy-3-methylbut-1-ynyl)-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]benzamide

3-(3-hydroxy-3-methylbut-1-ynyl)-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]benzamide (PubChem CID 131915003) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is 3-(3-hydroxy-3-methylbut-1-ynyl)-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name3-(3-hydroxy-3-methylbut-1-ynyl)-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]benzamide
PubChem CID131915003
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name3-(3-hydroxy-3-methylbut-1-ynyl)-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]benzamide
SMILESCC(C)(O)C#Cc1cccc(C(=O)NC2CCN(Cc3cccc(O)c3)CC2)c1
InChIInChI=1S/C24H28N2O3/c1-24(2,29)12-9-18-5-3-7-20(15-18)23(28)25-21-10-13-26(14-11-21)17-19-6-4-8-22(27)16-19/h3-8,15-16,21,27,29H,10-11,13-14,17H2,1-2H3,(H,25,28)
InChIKeyGQOMUPTXGRBDHT-UHFFFAOYSA-N
XLogP2.91
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]-1,6-dimethyl-4-oxopyridine-2-carboxamide
CID 118772051
3-hydroxy-N-(1-propylpiperidin-4-yl)benzamide
CID 60664742
N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]-4-piperidin-3-ylbenzamide
CID 72845146
tert-butyl N-[3-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]carbamoyl]phenyl]carbamate
CID 46483260
3-[(4-benzylpiperidin-1-yl)methyl]-N-cyclopropylbenzamide
CID 42850889
3-iodo-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]benzamide
CID 55945445
N-[(3S)-1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]-2-methylpyrimidine-5-carboxamide
CID 125168473
N-[3-(2-hydroxyethoxy)oxan-4-yl]-3-(3-hydroxy-3-methylbut-1-ynyl)benzamide
CID 156608304
N-(1-benzylpiperidin-4-yl)-3-butoxybenzamide
CID 17176524
3-ethoxy-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]benzamide
CID 55945762
3-(4-hydroxybut-1-ynyl)-N-(1-methylpiperidin-4-yl)benzamide
CID 60817013
1-(1-benzylpiperidin-4-yl)-3-[2-(3-hydroxyphenyl)ethyl]urea
CID 60602821

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-3-methylbut-1-ynyl)-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]benzamide?
The IUPAC name of 3-(3-hydroxy-3-methylbut-1-ynyl)-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]benzamide (CID 131915003) is 3-(3-hydroxy-3-methylbut-1-ynyl)-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]benzamide.
What is the SMILES notation for 3-(3-hydroxy-3-methylbut-1-ynyl)-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]benzamide?
The canonical SMILES for 3-(3-hydroxy-3-methylbut-1-ynyl)-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]benzamide is CC(C)(O)C#Cc1cccc(C(=O)NC2CCN(Cc3cccc(O)c3)CC2)c1.
What is the InChIKey of 3-(3-hydroxy-3-methylbut-1-ynyl)-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]benzamide?
The InChIKey is GQOMUPTXGRBDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-24(2,29)12-9-18-5-3-7-20(15-18)23(28)25-21-10-13-26(14-11-21)17-19-6-4-8-22(27)16-19/h3-8,15-16,21,27,29H,10-11,13-14,17H2,1-2H3,(H,25,28).
What are the key properties of 3-(3-hydroxy-3-methylbut-1-ynyl)-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]benzamide?
3-(3-hydroxy-3-methylbut-1-ynyl)-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]benzamide has a molecular weight of 392.50 g/mol, XLogP of 2.91, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-3-methylbut-1-ynyl)-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 131915003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).