2-(4-nitrophenyl)-N-[3-(2-oxoazepan-1-yl)propyl]acetamide

C17H23N3O4 — CID 78802488

IUPAC2-(4-nitrophenyl)-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)NCCCN1CCCCCC1=O
InChIInChI=1S/C17H23N3O4/c21-16(13-14-6-8-15(9-7-14)20(23)24)18-10-4-12-19-11-3-1-2-5-17(19)22/h6-9H,1-5,10-13H2,(H,18,21)
InChIKeyPOCZUAJLBQVGRW-UHFFFAOYSA-N
MW333.39 g/mol
LogP2.05
Rot. Bonds7

About 2-(4-nitrophenyl)-N-[3-(2-oxoazepan-1-yl)propyl]acetamide

2-(4-nitrophenyl)-N-[3-(2-oxoazepan-1-yl)propyl]acetamide (PubChem CID 78802488) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-N-[3-(2-oxoazepan-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-(4-nitrophenyl)-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
PubChem CID78802488
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name2-(4-nitrophenyl)-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)NCCCN1CCCCCC1=O
InChIInChI=1S/C17H23N3O4/c21-16(13-14-6-8-15(9-7-14)20(23)24)18-10-4-12-19-11-3-1-2-5-17(19)22/h6-9H,1-5,10-13H2,(H,18,21)
InChIKeyPOCZUAJLBQVGRW-UHFFFAOYSA-N
XLogP2.05
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-nitrophenyl)-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
CID 78802483
N-[2-oxo-2-[3-(2-oxoazepan-1-yl)propylamino]ethyl]-2-phenylacetamide
CID 78802507
5-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-piperidin-1-ylbenzamide
CID 29203003
N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(4-phenylphenyl)acetamide
CID 27258939
2-chloro-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
CID 54592450
2-chloro-4-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 34841380
1-ethyl-2-[(4-nitrophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111146883
2-(4-bromophenyl)-N-[2-(2-oxoazepan-1-yl)ethyl]acetamide
CID 39515430
1-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111767112
2-(2-oxopiperidin-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 86984731
1-oxido-N-[3-(2-oxoazepan-1-yl)propyl]pyridin-1-ium-4-carboxamide
CID 134025902
2-[(3-nitrophenyl)sulfonylamino]-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 46613626

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-N-[3-(2-oxoazepan-1-yl)propyl]acetamide?
The IUPAC name of 2-(4-nitrophenyl)-N-[3-(2-oxoazepan-1-yl)propyl]acetamide (CID 78802488) is 2-(4-nitrophenyl)-N-[3-(2-oxoazepan-1-yl)propyl]acetamide.
What is the SMILES notation for 2-(4-nitrophenyl)-N-[3-(2-oxoazepan-1-yl)propyl]acetamide?
The canonical SMILES for 2-(4-nitrophenyl)-N-[3-(2-oxoazepan-1-yl)propyl]acetamide is O=C(Cc1ccc([N+](=O)[O-])cc1)NCCCN1CCCCCC1=O.
What is the InChIKey of 2-(4-nitrophenyl)-N-[3-(2-oxoazepan-1-yl)propyl]acetamide?
The InChIKey is POCZUAJLBQVGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c21-16(13-14-6-8-15(9-7-14)20(23)24)18-10-4-12-19-11-3-1-2-5-17(19)22/h6-9H,1-5,10-13H2,(H,18,21).
What are the key properties of 2-(4-nitrophenyl)-N-[3-(2-oxoazepan-1-yl)propyl]acetamide?
2-(4-nitrophenyl)-N-[3-(2-oxoazepan-1-yl)propyl]acetamide has a molecular weight of 333.39 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-N-[3-(2-oxoazepan-1-yl)propyl]acetamide is sourced from PubChem (CID 78802488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).