[1-(dibenzylamino)-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate

C24H23N3O5 — CID 18100385

IUPAC[1-(dibenzylamino)-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate
SMILESCC(OC(=O)c1ccc([N+](=O)[O-])cc1N)C(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H23N3O5/c1-17(32-24(29)21-13-12-20(27(30)31)14-22(21)25)23(28)26(15-18-8-4-2-5-9-18)16-19-10-6-3-7-11-19/h2-14,17H,15-16,25H2,1H3
InChIKeyLQYOVPRIBQMYOG-UHFFFAOYSA-N
MW433.46 g/mol
LogP3.95
Rot. Bonds8

About [1-(dibenzylamino)-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate

[1-(dibenzylamino)-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate (PubChem CID 18100385) has the molecular formula C24H23N3O5 and a molecular weight of 433.46 g/mol. Its IUPAC name is [1-(dibenzylamino)-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate.

Molecular Properties

Compound Name[1-(dibenzylamino)-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate
PubChem CID18100385
Molecular FormulaC24H23N3O5
Molecular Weight433.46 g/mol
Exact Mass433.16
IUPAC Name[1-(dibenzylamino)-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate
SMILESCC(OC(=O)c1ccc([N+](=O)[O-])cc1N)C(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H23N3O5/c1-17(32-24(29)21-13-12-20(27(30)31)14-22(21)25)23(28)26(15-18-8-4-2-5-9-18)16-19-10-6-3-7-11-19/h2-14,17H,15-16,25H2,1H3
InChIKeyLQYOVPRIBQMYOG-UHFFFAOYSA-N
XLogP3.95
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 53.95
H-Bond Donors ≤ 51
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'}

Analyze [1-(dibenzylamino)-1-oxopropan-2-yl] 2-amino-4-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

[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-amino-5-nitrobenzoate
CID 7990173
[1-oxo-1-(2-phenylanilino)propan-2-yl] 2-amino-4-nitrobenzoate
CID 18100370
[(1R)-1-cyanoethyl] 2-amino-4-nitrobenzoate
CID 32739392
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-amino-4-nitrobenzoate
CID 7149018
octan-2-yl 2-amino-4-nitrobenzoate
CID 63540460
[(2S)-1-amino-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate
CID 7878830
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate
CID 7149004
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate
CID 55420626
[(2R)-1-(dibenzylamino)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 2624891
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684734
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate
CID 18100389
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-amino-4-nitrobenzoate
CID 18100383

Frequently Asked Questions

What is the IUPAC name of [1-(dibenzylamino)-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate?
The IUPAC name of [1-(dibenzylamino)-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate (CID 18100385) is [1-(dibenzylamino)-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate.
What is the SMILES notation for [1-(dibenzylamino)-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate?
The canonical SMILES for [1-(dibenzylamino)-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate is CC(OC(=O)c1ccc([N+](=O)[O-])cc1N)C(=O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of [1-(dibenzylamino)-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate?
The InChIKey is LQYOVPRIBQMYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5/c1-17(32-24(29)21-13-12-20(27(30)31)14-22(21)25)23(28)26(15-18-8-4-2-5-9-18)16-19-10-6-3-7-11-19/h2-14,17H,15-16,25H2,1H3.
What are the key properties of [1-(dibenzylamino)-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate?
[1-(dibenzylamino)-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate has a molecular weight of 433.46 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(dibenzylamino)-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate is sourced from PubChem (CID 18100385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).