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

C22H25N3O5 — CID 7405785

IUPAC[2-(azepan-1-yl)-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate
SMILESO=C(OCC(=O)N1CCCCCC1)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H25N3O5/c26-21(24-12-6-1-2-7-13-24)16-30-22(27)18-10-11-19(20(14-18)25(28)29)23-15-17-8-4-3-5-9-17/h3-5,8-11,14,23H,1-2,6-7,12-13,15-16H2
InChIKeyBFZCMLDJJZACAP-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.77
Rot. Bonds7

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

[2-(azepan-1-yl)-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate (PubChem CID 7405785) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate
PubChem CID7405785
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate
SMILESO=C(OCC(=O)N1CCCCCC1)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H25N3O5/c26-21(24-12-6-1-2-7-13-24)16-30-22(27)18-10-11-19(20(14-18)25(28)29)23-15-17-8-4-3-5-9-17/h3-5,8-11,14,23H,1-2,6-7,12-13,15-16H2
InChIKeyBFZCMLDJJZACAP-UHFFFAOYSA-N
XLogP3.77
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.77
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

[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate
CID 7405781
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate
CID 29183200
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate
CID 7837596
(2-oxo-2-piperidin-1-ylethyl) 2-(benzylamino)-5-nitrobenzoate
CID 7878859
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650148
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(benzylamino)-3-nitrobenzoate
CID 7405736
(2-oxo-2-piperidin-1-ylethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3684221
(2-oxo-2-piperidin-1-ylethyl) 4-(dimethylamino)-3-nitrobenzoate
CID 7257339
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate
CID 4607813
methyl 1-[2-[4-(cyclopropylamino)-3-nitrobenzoyl]oxyacetyl]piperidine-4-carboxylate
CID 7649852
[2-(aminomethyl)piperidin-1-yl]-[4-(benzylamino)-3-nitrophenyl]methanone
CID 119469455
[2-(azepan-1-yl)-2-oxoethyl] 4-nitrobenzoate
CID 2428827

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate (CID 7405785) is [2-(azepan-1-yl)-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate is O=C(OCC(=O)N1CCCCCC1)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate?
The InChIKey is BFZCMLDJJZACAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c26-21(24-12-6-1-2-7-13-24)16-30-22(27)18-10-11-19(20(14-18)25(28)29)23-15-17-8-4-3-5-9-17/h3-5,8-11,14,23H,1-2,6-7,12-13,15-16H2.
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate?
[2-(azepan-1-yl)-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate has a molecular weight of 411.46 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate is sourced from PubChem (CID 7405785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).