[2-[(1-benzyl-3-hydroxypiperidin-4-yl)carbamoyl]phenyl] acetate

C21H24N2O4 — CID 67914564

IUPAC[2-[(1-benzyl-3-hydroxypiperidin-4-yl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)NC1CCN(Cc2ccccc2)CC1O
InChIInChI=1S/C21H24N2O4/c1-15(24)27-20-10-6-5-9-17(20)21(26)22-18-11-12-23(14-19(18)25)13-16-7-3-2-4-8-16/h2-10,18-19,25H,11-14H2,1H3,(H,22,26)
InChIKeyWZAIMBHYSHIKTI-UHFFFAOYSA-N
MW368.43 g/mol
LogP1.98
Rot. Bonds5

About [2-[(1-benzyl-3-hydroxypiperidin-4-yl)carbamoyl]phenyl] acetate

[2-[(1-benzyl-3-hydroxypiperidin-4-yl)carbamoyl]phenyl] acetate (PubChem CID 67914564) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is [2-[(1-benzyl-3-hydroxypiperidin-4-yl)carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[(1-benzyl-3-hydroxypiperidin-4-yl)carbamoyl]phenyl] acetate
PubChem CID67914564
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name[2-[(1-benzyl-3-hydroxypiperidin-4-yl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)NC1CCN(Cc2ccccc2)CC1O
InChIInChI=1S/C21H24N2O4/c1-15(24)27-20-10-6-5-9-17(20)21(26)22-18-11-12-23(14-19(18)25)13-16-7-3-2-4-8-16/h2-10,18-19,25H,11-14H2,1H3,(H,22,26)
InChIKeyWZAIMBHYSHIKTI-UHFFFAOYSA-N
XLogP1.98
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4R)-1-benzyl-3-methoxypiperidin-4-yl]carbamic acid
CID 68520665
N-(1-benzyl-3-methylpiperidin-4-yl)furan-2-carboxamide
CID 136512736
N-[(3S,4R)-1-benzyl-3-methylpiperidin-4-yl]-3-methoxypropanamide
CID 98773554
methyl (3S,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate
CID 54043157
methyl (3R,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate
CID 86328839
(3S,4S)-1-benzyl-4-(2-methylanilino)piperidin-3-ol
CID 67312130
N-(1-benzylpyrrolidin-3-yl)-2-phenylbenzamide
CID 46546920
N-(1-benzyl-4-methylpiperidin-3-yl)-6-methyl-4-oxo-1H-pyridine-3-carboxamide
CID 126830322
[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]carbamic acid
CID 137369868
N-[(3R,4R)-3-hydroxy-1-(pyridin-2-ylmethyl)piperidin-4-yl]-2-methylsulfanylpyridine-3-carboxamide
CID 91843528
N-(1-benzylpiperidin-3-yl)-2-methylbenzamide
CID 42958722
tert-butyl N-[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]carbamate
CID 69019941

Frequently Asked Questions

What is the IUPAC name of [2-[(1-benzyl-3-hydroxypiperidin-4-yl)carbamoyl]phenyl] acetate?
The IUPAC name of [2-[(1-benzyl-3-hydroxypiperidin-4-yl)carbamoyl]phenyl] acetate (CID 67914564) is [2-[(1-benzyl-3-hydroxypiperidin-4-yl)carbamoyl]phenyl] acetate.
What is the SMILES notation for [2-[(1-benzyl-3-hydroxypiperidin-4-yl)carbamoyl]phenyl] acetate?
The canonical SMILES for [2-[(1-benzyl-3-hydroxypiperidin-4-yl)carbamoyl]phenyl] acetate is CC(=O)Oc1ccccc1C(=O)NC1CCN(Cc2ccccc2)CC1O.
What is the InChIKey of [2-[(1-benzyl-3-hydroxypiperidin-4-yl)carbamoyl]phenyl] acetate?
The InChIKey is WZAIMBHYSHIKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-15(24)27-20-10-6-5-9-17(20)21(26)22-18-11-12-23(14-19(18)25)13-16-7-3-2-4-8-16/h2-10,18-19,25H,11-14H2,1H3,(H,22,26).
What are the key properties of [2-[(1-benzyl-3-hydroxypiperidin-4-yl)carbamoyl]phenyl] acetate?
[2-[(1-benzyl-3-hydroxypiperidin-4-yl)carbamoyl]phenyl] acetate has a molecular weight of 368.43 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-benzyl-3-hydroxypiperidin-4-yl)carbamoyl]phenyl] acetate is sourced from PubChem (CID 67914564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).