4-hydroxy-3-(3-nitrophenyl)-N-[4-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]phenyl]benzamide

C28H30N4O5 — CID 44535257

IUPAC4-hydroxy-3-(3-nitrophenyl)-N-[4-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]phenyl]benzamide
SMILESO=C(Cc1ccc(NC(=O)c2ccc(O)c(-c3cccc([N+](=O)[O-])c3)c2)cc1)NCCN1CCCCC1
InChIInChI=1S/C28H30N4O5/c33-26-12-9-22(19-25(26)21-5-4-6-24(18-21)32(36)37)28(35)30-23-10-7-20(8-11-23)17-27(34)29-13-16-31-14-2-1-3-15-31/h4-12,18-19,33H,1-3,13-17H2,(H,29,34)(H,30,35)
InChIKeyFHVPAWWBOOBABT-UHFFFAOYSA-N
MW502.57 g/mol
LogP4.36
Rot. Bonds9

About 4-hydroxy-3-(3-nitrophenyl)-N-[4-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]phenyl]benzamide

4-hydroxy-3-(3-nitrophenyl)-N-[4-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]phenyl]benzamide (PubChem CID 44535257) has the molecular formula C28H30N4O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is 4-hydroxy-3-(3-nitrophenyl)-N-[4-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]phenyl]benzamide.

Molecular Properties

Compound Name4-hydroxy-3-(3-nitrophenyl)-N-[4-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]phenyl]benzamide
PubChem CID44535257
Molecular FormulaC28H30N4O5
Molecular Weight502.57 g/mol
Exact Mass502.22
IUPAC Name4-hydroxy-3-(3-nitrophenyl)-N-[4-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]phenyl]benzamide
SMILESO=C(Cc1ccc(NC(=O)c2ccc(O)c(-c3cccc([N+](=O)[O-])c3)c2)cc1)NCCN1CCCCC1
InChIInChI=1S/C28H30N4O5/c33-26-12-9-22(19-25(26)21-5-4-6-24(18-21)32(36)37)28(35)30-23-10-7-20(8-11-23)17-27(34)29-13-16-31-14-2-1-3-15-31/h4-12,18-19,33H,1-3,13-17H2,(H,29,34)(H,30,35)
InChIKeyFHVPAWWBOOBABT-UHFFFAOYSA-N
XLogP4.36
TPSA124.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

3-nitro-N-(2-piperidin-1-ylethyl)aniline
CID 54967768
1-(3-nitrophenyl)-3-(3-piperidin-1-ylpropyl)urea
CID 24626894
3-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 1011529
N-[(4-methylphenyl)methyl]-4-nitro-N-[3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]phenyl]benzamide
CID 46057130
2-phenyl-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 975347
N-[4-(3-nitrophenyl)phenyl]benzamide
CID 173440643
N-[4-(4-ethylpiperazin-1-yl)phenyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 22777361
N-(4-ethylphenyl)-5-(3-nitrophenyl)furan-2-carboxamide
CID 940023
N-(3-nitrophenyl)-2-piperidin-1-ylacetamide
CID 687323
N-[4-[(2-morpholin-4-ylacetyl)amino]phenyl]-3-nitrobenzamide
CID 16611977
3-(3-formyl-4-hydroxyphenyl)-N-(2-piperidin-1-ylethyl)benzamide;hydrochloride
CID 170991948
N-[4-[2-(azepan-1-yl)-2-oxoethoxy]phenyl]-3-nitrobenzamide
CID 9253438

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(3-nitrophenyl)-N-[4-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]phenyl]benzamide?
The IUPAC name of 4-hydroxy-3-(3-nitrophenyl)-N-[4-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]phenyl]benzamide (CID 44535257) is 4-hydroxy-3-(3-nitrophenyl)-N-[4-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]phenyl]benzamide.
What is the SMILES notation for 4-hydroxy-3-(3-nitrophenyl)-N-[4-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]phenyl]benzamide?
The canonical SMILES for 4-hydroxy-3-(3-nitrophenyl)-N-[4-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]phenyl]benzamide is O=C(Cc1ccc(NC(=O)c2ccc(O)c(-c3cccc([N+](=O)[O-])c3)c2)cc1)NCCN1CCCCC1.
What is the InChIKey of 4-hydroxy-3-(3-nitrophenyl)-N-[4-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]phenyl]benzamide?
The InChIKey is FHVPAWWBOOBABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O5/c33-26-12-9-22(19-25(26)21-5-4-6-24(18-21)32(36)37)28(35)30-23-10-7-20(8-11-23)17-27(34)29-13-16-31-14-2-1-3-15-31/h4-12,18-19,33H,1-3,13-17H2,(H,29,34)(H,30,35).
What are the key properties of 4-hydroxy-3-(3-nitrophenyl)-N-[4-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]phenyl]benzamide?
4-hydroxy-3-(3-nitrophenyl)-N-[4-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]phenyl]benzamide has a molecular weight of 502.57 g/mol, XLogP of 4.36, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(3-nitrophenyl)-N-[4-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]phenyl]benzamide is sourced from PubChem (CID 44535257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).