[2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-(cyclopropylamino)-3-nitrobenzoate

C21H23N3O5 — CID 7650017

IUPAC[2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-(cyclopropylamino)-3-nitrobenzoate
SMILESCC(C)N(C(=O)COC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C21H23N3O5/c1-14(2)23(17-6-4-3-5-7-17)20(25)13-29-21(26)15-8-11-18(22-16-9-10-16)19(12-15)24(27)28/h3-8,11-12,14,16,22H,9-10,13H2,1-2H3
InChIKeyHUXVPXZVSWXHRA-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.77
Rot. Bonds8

About [2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-(cyclopropylamino)-3-nitrobenzoate

[2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-(cyclopropylamino)-3-nitrobenzoate (PubChem CID 7650017) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is [2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-(cyclopropylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-(cyclopropylamino)-3-nitrobenzoate
PubChem CID7650017
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name[2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-(cyclopropylamino)-3-nitrobenzoate
SMILESCC(C)N(C(=O)COC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C21H23N3O5/c1-14(2)23(17-6-4-3-5-7-17)20(25)13-29-21(26)15-8-11-18(22-16-9-10-16)19(12-15)24(27)28/h3-8,11-12,14,16,22H,9-10,13H2,1-2H3
InChIKeyHUXVPXZVSWXHRA-UHFFFAOYSA-N
XLogP3.77
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
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'}

Analyze [2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-(cyclopropylamino)-3-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

[2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7857953
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649901
[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7257365
ethyl 4-(cyclopentylamino)-3-nitrobenzoate
CID 86240601
[2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 9458719
(2-methylphenyl)methyl 4-(cyclopropylamino)-3-nitrobenzoate
CID 46675118
[2-(cyclopentylamino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650106
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650140
[2-(2,6-diethylanilino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650072
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650148
[(2R)-1-anilino-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649941
[(2S)-1-anilino-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649940

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-(cyclopropylamino)-3-nitrobenzoate?
The IUPAC name of [2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-(cyclopropylamino)-3-nitrobenzoate (CID 7650017) is [2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-(cyclopropylamino)-3-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-(cyclopropylamino)-3-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-(cyclopropylamino)-3-nitrobenzoate is CC(C)N(C(=O)COC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of [2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-(cyclopropylamino)-3-nitrobenzoate?
The InChIKey is HUXVPXZVSWXHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-14(2)23(17-6-4-3-5-7-17)20(25)13-29-21(26)15-8-11-18(22-16-9-10-16)19(12-15)24(27)28/h3-8,11-12,14,16,22H,9-10,13H2,1-2H3.
What are the key properties of [2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-(cyclopropylamino)-3-nitrobenzoate?
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-(cyclopropylamino)-3-nitrobenzoate has a molecular weight of 397.43 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-(cyclopropylamino)-3-nitrobenzoate is sourced from PubChem (CID 7650017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).