[2-(3-methylanilino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate

C22H25N3O5 — CID 7857871

IUPAC[2-(3-methylanilino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
SMILESCc1cccc(NC(=O)COC(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C22H25N3O5/c1-16-7-6-8-18(13-16)23-21(26)15-30-22(27)17-9-10-19(20(14-17)25(28)29)24-11-4-2-3-5-12-24/h6-10,13-14H,2-5,11-12,15H2,1H3,(H,23,26)
InChIKeyRTROLHJOWDXWAN-UHFFFAOYSA-N
MW411.46 g/mol
LogP4.08
Rot. Bonds6

About [2-(3-methylanilino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate

[2-(3-methylanilino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate (PubChem CID 7857871) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is [2-(3-methylanilino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(3-methylanilino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
PubChem CID7857871
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name[2-(3-methylanilino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
SMILESCc1cccc(NC(=O)COC(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C22H25N3O5/c1-16-7-6-8-18(13-16)23-21(26)15-30-22(27)17-9-10-19(20(14-17)25(28)29)24-11-4-2-3-5-12-24/h6-10,13-14H,2-5,11-12,15H2,1H3,(H,23,26)
InChIKeyRTROLHJOWDXWAN-UHFFFAOYSA-N
XLogP4.08
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.08
H-Bond Donors ≤ 51
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'}

Analyze [2-(3-methylanilino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(3-acetylanilino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7858041
[2-(2,5-dimethylanilino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7857880
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7857955
[2-(4-methoxyanilino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7784558
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 3902679
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 42965316
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 5239138
[2-(2-methoxyethylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7781896
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7781958
[2-(cyclohexylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 4029710
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378914
(2-amino-2-oxoethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7858037

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate?
The IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate (CID 7857871) is [2-(3-methylanilino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate.
What is the SMILES notation for [2-(3-methylanilino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate?
The canonical SMILES for [2-(3-methylanilino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate is Cc1cccc(NC(=O)COC(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)c1.
What is the InChIKey of [2-(3-methylanilino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate?
The InChIKey is RTROLHJOWDXWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-16-7-6-8-18(13-16)23-21(26)15-30-22(27)17-9-10-19(20(14-17)25(28)29)24-11-4-2-3-5-12-24/h6-10,13-14H,2-5,11-12,15H2,1H3,(H,23,26).
What are the key properties of [2-(3-methylanilino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate?
[2-(3-methylanilino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate has a molecular weight of 411.46 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylanilino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate is sourced from PubChem (CID 7857871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).