[2-[3-(N-methylanilino)propylamino]-2-oxoethyl] 2-amino-4-nitrobenzoate

C19H22N4O5 — CID 8808734

IUPAC[2-[3-(N-methylanilino)propylamino]-2-oxoethyl] 2-amino-4-nitrobenzoate
SMILESCN(CCCNC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1N)c1ccccc1
InChIInChI=1S/C19H22N4O5/c1-22(14-6-3-2-4-7-14)11-5-10-21-18(24)13-28-19(25)16-9-8-15(23(26)27)12-17(16)20/h2-4,6-9,12H,5,10-11,13,20H2,1H3,(H,21,24)
InChIKeyXJZWREHTHDHFNW-UHFFFAOYSA-N
MW386.41 g/mol
LogP1.98
Rot. Bonds9

About [2-[3-(N-methylanilino)propylamino]-2-oxoethyl] 2-amino-4-nitrobenzoate

[2-[3-(N-methylanilino)propylamino]-2-oxoethyl] 2-amino-4-nitrobenzoate (PubChem CID 8808734) has the molecular formula C19H22N4O5 and a molecular weight of 386.41 g/mol. Its IUPAC name is [2-[3-(N-methylanilino)propylamino]-2-oxoethyl] 2-amino-4-nitrobenzoate.

Molecular Properties

Compound Name[2-[3-(N-methylanilino)propylamino]-2-oxoethyl] 2-amino-4-nitrobenzoate
PubChem CID8808734
Molecular FormulaC19H22N4O5
Molecular Weight386.41 g/mol
Exact Mass386.16
IUPAC Name[2-[3-(N-methylanilino)propylamino]-2-oxoethyl] 2-amino-4-nitrobenzoate
SMILESCN(CCCNC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1N)c1ccccc1
InChIInChI=1S/C19H22N4O5/c1-22(14-6-3-2-4-7-14)11-5-10-21-18(24)13-28-19(25)16-9-8-15(23(26)27)12-17(16)20/h2-4,6-9,12H,5,10-11,13,20H2,1H3,(H,21,24)
InChIKeyXJZWREHTHDHFNW-UHFFFAOYSA-N
XLogP1.98
TPSA127.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-[3-(N-methylanilino)propylamino]-2-oxoethyl] 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

N-[3-(N-methylanilino)propyl]-2-(4-nitrophenoxy)acetamide
CID 9012111
(2-anilino-2-oxoethyl) 2-amino-4-nitrobenzoate
CID 7149074
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-amino-4-nitrobenzoate
CID 7149018
[2-(benzhydrylamino)-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7149083
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7148919
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-amino-4-nitrobenzoate
CID 18085469
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-amino-4-nitrobenzoate
CID 7148954
[2-(benzylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990287
2-chloro-N-[2-[3-(N-methylanilino)propylcarbamoyl]phenyl]-4-nitrobenzamide
CID 29239514
[2-(4-butylanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7149114
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7148980
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 55307102

Frequently Asked Questions

What is the IUPAC name of [2-[3-(N-methylanilino)propylamino]-2-oxoethyl] 2-amino-4-nitrobenzoate?
The IUPAC name of [2-[3-(N-methylanilino)propylamino]-2-oxoethyl] 2-amino-4-nitrobenzoate (CID 8808734) is [2-[3-(N-methylanilino)propylamino]-2-oxoethyl] 2-amino-4-nitrobenzoate.
What is the SMILES notation for [2-[3-(N-methylanilino)propylamino]-2-oxoethyl] 2-amino-4-nitrobenzoate?
The canonical SMILES for [2-[3-(N-methylanilino)propylamino]-2-oxoethyl] 2-amino-4-nitrobenzoate is CN(CCCNC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1N)c1ccccc1.
What is the InChIKey of [2-[3-(N-methylanilino)propylamino]-2-oxoethyl] 2-amino-4-nitrobenzoate?
The InChIKey is XJZWREHTHDHFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5/c1-22(14-6-3-2-4-7-14)11-5-10-21-18(24)13-28-19(25)16-9-8-15(23(26)27)12-17(16)20/h2-4,6-9,12H,5,10-11,13,20H2,1H3,(H,21,24).
What are the key properties of [2-[3-(N-methylanilino)propylamino]-2-oxoethyl] 2-amino-4-nitrobenzoate?
[2-[3-(N-methylanilino)propylamino]-2-oxoethyl] 2-amino-4-nitrobenzoate has a molecular weight of 386.41 g/mol, XLogP of 1.98, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(N-methylanilino)propylamino]-2-oxoethyl] 2-amino-4-nitrobenzoate is sourced from PubChem (CID 8808734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).