[2-(benzhydrylamino)-2-oxoethyl] 2-amino-4-nitrobenzoate

C22H19N3O5 — CID 7149083

IUPAC[2-(benzhydrylamino)-2-oxoethyl] 2-amino-4-nitrobenzoate
SMILESNc1cc([N+](=O)[O-])ccc1C(=O)OCC(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H19N3O5/c23-19-13-17(25(28)29)11-12-18(19)22(27)30-14-20(26)24-21(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13,21H,14,23H2,(H,24,26)
InChIKeySOSGCEMESWWZKG-UHFFFAOYSA-N
MW405.41 g/mol
LogP3.24
Rot. Bonds7

About [2-(benzhydrylamino)-2-oxoethyl] 2-amino-4-nitrobenzoate

[2-(benzhydrylamino)-2-oxoethyl] 2-amino-4-nitrobenzoate (PubChem CID 7149083) has the molecular formula C22H19N3O5 and a molecular weight of 405.41 g/mol. Its IUPAC name is [2-(benzhydrylamino)-2-oxoethyl] 2-amino-4-nitrobenzoate.

Molecular Properties

Compound Name[2-(benzhydrylamino)-2-oxoethyl] 2-amino-4-nitrobenzoate
PubChem CID7149083
Molecular FormulaC22H19N3O5
Molecular Weight405.41 g/mol
Exact Mass405.13
IUPAC Name[2-(benzhydrylamino)-2-oxoethyl] 2-amino-4-nitrobenzoate
SMILESNc1cc([N+](=O)[O-])ccc1C(=O)OCC(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H19N3O5/c23-19-13-17(25(28)29)11-12-18(19)22(27)30-14-20(26)24-21(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13,21H,14,23H2,(H,24,26)
InChIKeySOSGCEMESWWZKG-UHFFFAOYSA-N
XLogP3.24
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-anilino-2-oxoethyl) 2-amino-4-nitrobenzoate
CID 7149074
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7148919
[2-oxo-2-(1-phenylethylamino)ethyl] 2-chloro-4-nitrobenzoate
CID 18073814
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-chloro-4-nitrobenzoate
CID 2616658
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-chloro-5-nitrobenzoate
CID 7594554
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7149020
[2-(4-fluoroanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7149076
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-amino-4-nitrobenzoate
CID 7149018
[2-[3-(N-methylanilino)propylamino]-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 8808734
[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 7486648
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-amino-4-nitrobenzoate
CID 7148954
2-amino-N-(2,2-diphenylethyl)-4-nitrobenzamide
CID 139822137

Frequently Asked Questions

What is the IUPAC name of [2-(benzhydrylamino)-2-oxoethyl] 2-amino-4-nitrobenzoate?
The IUPAC name of [2-(benzhydrylamino)-2-oxoethyl] 2-amino-4-nitrobenzoate (CID 7149083) is [2-(benzhydrylamino)-2-oxoethyl] 2-amino-4-nitrobenzoate.
What is the SMILES notation for [2-(benzhydrylamino)-2-oxoethyl] 2-amino-4-nitrobenzoate?
The canonical SMILES for [2-(benzhydrylamino)-2-oxoethyl] 2-amino-4-nitrobenzoate is Nc1cc([N+](=O)[O-])ccc1C(=O)OCC(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-(benzhydrylamino)-2-oxoethyl] 2-amino-4-nitrobenzoate?
The InChIKey is SOSGCEMESWWZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5/c23-19-13-17(25(28)29)11-12-18(19)22(27)30-14-20(26)24-21(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13,21H,14,23H2,(H,24,26).
What are the key properties of [2-(benzhydrylamino)-2-oxoethyl] 2-amino-4-nitrobenzoate?
[2-(benzhydrylamino)-2-oxoethyl] 2-amino-4-nitrobenzoate has a molecular weight of 405.41 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzhydrylamino)-2-oxoethyl] 2-amino-4-nitrobenzoate is sourced from PubChem (CID 7149083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).