2-(1,4-diazepan-1-yl)-N-(3-nitrophenyl)acetamide

C13H18N4O3 — CID 62837178

IUPAC2-(1,4-diazepan-1-yl)-N-(3-nitrophenyl)acetamide
SMILESO=C(CN1CCCNCC1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N4O3/c18-13(10-16-7-2-5-14-6-8-16)15-11-3-1-4-12(9-11)17(19)20/h1,3-4,9,14H,2,5-8,10H2,(H,15,18)
InChIKeyONGNRDIETKEYFH-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.83
Rot. Bonds4

About 2-(1,4-diazepan-1-yl)-N-(3-nitrophenyl)acetamide

2-(1,4-diazepan-1-yl)-N-(3-nitrophenyl)acetamide (PubChem CID 62837178) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-N-(3-nitrophenyl)acetamide
PubChem CID62837178
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name2-(1,4-diazepan-1-yl)-N-(3-nitrophenyl)acetamide
SMILESO=C(CN1CCCNCC1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N4O3/c18-13(10-16-7-2-5-14-6-8-16)15-11-3-1-4-12(9-11)17(19)20/h1,3-4,9,14H,2,5-8,10H2,(H,15,18)
InChIKeyONGNRDIETKEYFH-UHFFFAOYSA-N
XLogP0.83
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.83
H-Bond Donors ≤ 52
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

N-(3-nitrophenyl)-2-piperidin-1-ylacetamide
CID 687323
2-[4-[2-(3-nitroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-nitrophenyl)acetamide;hydrochloride
CID 175654144
2-(1,4-diazepan-1-yl)-N-(2-hydroxy-5-nitrophenyl)acetamide
CID 107744735
2-(1,4-diazepan-1-yl)-N-[3-(hydroxymethyl)phenyl]acetamide
CID 62838993
2-(1,4-diazepan-1-yl)-1-(3-nitrophenyl)ethanone
CID 62036433
3-[[2-(1,4-diazepan-1-yl)acetyl]amino]benzamide
CID 62839609
2-(1,4-diazepan-1-yl)-N-(2-fluoro-4-nitrophenyl)acetamide
CID 62833639
2-(1,4-diazepan-1-yl)-N-(2-fluoro-5-nitrophenyl)acetamide
CID 62839860
2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-nitrophenyl)acetamide
CID 16608517
2-(1,4-diazepan-1-yl)-N-(3-propan-2-ylphenyl)acetamide
CID 43348732
2-(1,4-diazepan-1-yl)-N-(3-ethoxyphenyl)acetamide
CID 62838844
N-(3-nitrophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 8542989

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-(1,4-diazepan-1-yl)-N-(3-nitrophenyl)acetamide (CID 62837178) is 2-(1,4-diazepan-1-yl)-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-N-(3-nitrophenyl)acetamide is O=C(CN1CCCNCC1)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-N-(3-nitrophenyl)acetamide?
The InChIKey is ONGNRDIETKEYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c18-13(10-16-7-2-5-14-6-8-16)15-11-3-1-4-12(9-11)17(19)20/h1,3-4,9,14H,2,5-8,10H2,(H,15,18).
What are the key properties of 2-(1,4-diazepan-1-yl)-N-(3-nitrophenyl)acetamide?
2-(1,4-diazepan-1-yl)-N-(3-nitrophenyl)acetamide has a molecular weight of 278.31 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 62837178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).