ethyl 2-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]benzoate

C22H25N3O5 — CID 7922521

IUPACethyl 2-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H25N3O5/c1-2-30-22(27)17-9-5-6-10-18(17)23-21(26)16-11-12-19(20(15-16)25(28)29)24-13-7-3-4-8-14-24/h5-6,9-12,15H,2-4,7-8,13-14H2,1H3,(H,23,26)
InChIKeyDTBCNMWSGQNAHW-UHFFFAOYSA-N
MW411.46 g/mol
LogP4.40
Rot. Bonds6

About ethyl 2-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]benzoate

ethyl 2-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]benzoate (PubChem CID 7922521) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is ethyl 2-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]benzoate
PubChem CID7922521
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Nameethyl 2-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H25N3O5/c1-2-30-22(27)17-9-5-6-10-18(17)23-21(26)16-11-12-19(20(15-16)25(28)29)24-13-7-3-4-8-14-24/h5-6,9-12,15H,2-4,7-8,13-14H2,1H3,(H,23,26)
InChIKeyDTBCNMWSGQNAHW-UHFFFAOYSA-N
XLogP4.40
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 ≤ 54.40
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'}

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Related Compounds

4-(azepan-1-yl)-N-(2-carbamoylphenyl)-3-nitrobenzamide
CID 27687727
N-[2-(methylcarbamoyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 34752127
N-naphthalen-1-yl-3-nitro-4-piperidin-1-ylbenzamide
CID 2980005
N-(2-methyl-3-nitrophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26796727
N-(2-bromophenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 3618267
4-(azepan-1-yl)-3-nitro-N-(2-propan-2-ylphenyl)benzamide
CID 7922524
N-(3-chloro-2-pyrrolidin-1-ylphenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 5126115
3-nitro-4-pyrrolidin-1-yl-N-[2-(trifluoromethyl)phenyl]benzamide
CID 3761996
3-nitro-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide
CID 46542037
N'-(2-hydroxybenzoyl)-3-nitro-4-pyrrolidin-1-ylbenzohydrazide
CID 27694002
4-(azepan-1-yl)-N-(4-chloro-2-methylphenyl)-3-nitrobenzamide
CID 7914727
N-(2-cyclopentylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510249

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]benzoate?
The IUPAC name of ethyl 2-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]benzoate (CID 7922521) is ethyl 2-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]benzoate?
The InChIKey is DTBCNMWSGQNAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-2-30-22(27)17-9-5-6-10-18(17)23-21(26)16-11-12-19(20(15-16)25(28)29)24-13-7-3-4-8-14-24/h5-6,9-12,15H,2-4,7-8,13-14H2,1H3,(H,23,26).
What are the key properties of ethyl 2-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]benzoate?
ethyl 2-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]benzoate has a molecular weight of 411.46 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]benzoate is sourced from PubChem (CID 7922521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).