(3S)-1-[2-(4-nitrophenoxy)acetyl]-N-phenylpiperidine-3-carboxamide

C20H21N3O5 — CID 25493170

IUPAC(3S)-1-[2-(4-nitrophenoxy)acetyl]-N-phenylpiperidine-3-carboxamide
SMILESO=C(Nc1ccccc1)[C@H]1CCCN(C(=O)COc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C20H21N3O5/c24-19(14-28-18-10-8-17(9-11-18)23(26)27)22-12-4-5-15(13-22)20(25)21-16-6-2-1-3-7-16/h1-3,6-11,15H,4-5,12-14H2,(H,21,25)/t15-/m0/s1
InChIKeyLBNXDRCXXMREDQ-HNNXBMFYSA-N
MW383.40 g/mol
LogP2.85
Rot. Bonds6

About (3S)-1-[2-(4-nitrophenoxy)acetyl]-N-phenylpiperidine-3-carboxamide

(3S)-1-[2-(4-nitrophenoxy)acetyl]-N-phenylpiperidine-3-carboxamide (PubChem CID 25493170) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is (3S)-1-[2-(4-nitrophenoxy)acetyl]-N-phenylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-(4-nitrophenoxy)acetyl]-N-phenylpiperidine-3-carboxamide
PubChem CID25493170
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name(3S)-1-[2-(4-nitrophenoxy)acetyl]-N-phenylpiperidine-3-carboxamide
SMILESO=C(Nc1ccccc1)[C@H]1CCCN(C(=O)COc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C20H21N3O5/c24-19(14-28-18-10-8-17(9-11-18)23(26)27)22-12-4-5-15(13-22)20(25)21-16-6-2-1-3-7-16/h1-3,6-11,15H,4-5,12-14H2,(H,21,25)/t15-/m0/s1
InChIKeyLBNXDRCXXMREDQ-HNNXBMFYSA-N
XLogP2.85
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-[[1-(2-phenoxyacetyl)piperidine-3-carbonyl]amino]phenyl]acetic acid
CID 119352027
2-methyl-5-[[1-(2-phenoxyacetyl)piperidine-3-carbonyl]amino]benzoic acid
CID 120528905
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 62371837
(3S)-3-N-(4-ethoxyphenyl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 7435320
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate
CID 55426149
(3S)-1-(3,3-diphenylpropanoyl)-N-phenylpiperidine-3-carboxamide
CID 27745627
2-(4-nitrophenoxy)-N-phenylacetamide
CID 923397
N-[4-[2-(azepan-1-yl)-2-oxoethoxy]phenyl]-3-nitrobenzamide
CID 9253438
2-(4-nitrophenoxy)-1-[(2S)-2-phenylpyrrolidin-1-yl]ethanone
CID 41293733
cis-(1R,3S)-3-[[1-(2-phenoxyacetyl)piperidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120677745
N-(2-amino-2-methylpropyl)-1-(2-phenoxyacetyl)piperidine-3-carboxamide;hydrochloride
CID 119626264
3-[[1-(2-phenoxyacetyl)piperidine-3-carbonyl]amino]butanoic acid
CID 119347944

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(4-nitrophenoxy)acetyl]-N-phenylpiperidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-(4-nitrophenoxy)acetyl]-N-phenylpiperidine-3-carboxamide (CID 25493170) is (3S)-1-[2-(4-nitrophenoxy)acetyl]-N-phenylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-(4-nitrophenoxy)acetyl]-N-phenylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-(4-nitrophenoxy)acetyl]-N-phenylpiperidine-3-carboxamide is O=C(Nc1ccccc1)[C@H]1CCCN(C(=O)COc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of (3S)-1-[2-(4-nitrophenoxy)acetyl]-N-phenylpiperidine-3-carboxamide?
The InChIKey is LBNXDRCXXMREDQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H21N3O5/c24-19(14-28-18-10-8-17(9-11-18)23(26)27)22-12-4-5-15(13-22)20(25)21-16-6-2-1-3-7-16/h1-3,6-11,15H,4-5,12-14H2,(H,21,25)/t15-/m0/s1.
What are the key properties of (3S)-1-[2-(4-nitrophenoxy)acetyl]-N-phenylpiperidine-3-carboxamide?
(3S)-1-[2-(4-nitrophenoxy)acetyl]-N-phenylpiperidine-3-carboxamide has a molecular weight of 383.40 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(4-nitrophenoxy)acetyl]-N-phenylpiperidine-3-carboxamide is sourced from PubChem (CID 25493170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).