[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate

C21H23N3O8 — CID 27192992

IUPAC[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)OCC(=O)N(CCC(N)=O)c2ccccc2)cc1OC
InChIInChI=1S/C21H23N3O8/c1-3-31-18-12-16(24(28)29)15(11-17(18)30-2)21(27)32-13-20(26)23(10-9-19(22)25)14-7-5-4-6-8-14/h4-8,11-12H,3,9-10,13H2,1-2H3,(H2,22,25)
InChIKeyYZLYVKWNCKIELH-UHFFFAOYSA-N
MW445.43 g/mol
LogP2.07
Rot. Bonds11

About [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate

[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate (PubChem CID 27192992) has the molecular formula C21H23N3O8 and a molecular weight of 445.43 g/mol. Its IUPAC name is [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate.

Molecular Properties

Compound Name[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
PubChem CID27192992
Molecular FormulaC21H23N3O8
Molecular Weight445.43 g/mol
Exact Mass445.15
IUPAC Name[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)OCC(=O)N(CCC(N)=O)c2ccccc2)cc1OC
InChIInChI=1S/C21H23N3O8/c1-3-31-18-12-16(24(28)29)15(11-17(18)30-2)21(27)32-13-20(26)23(10-9-19(22)25)14-7-5-4-6-8-14/h4-8,11-12H,3,9-10,13H2,1-2H3,(H2,22,25)
InChIKeyYZLYVKWNCKIELH-UHFFFAOYSA-N
XLogP2.07
TPSA151.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 4-ethoxy-5-methoxy-2-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-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124883
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9125273
(2-nitrophenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666474
[2-[benzyl(methyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2530827
pyridin-2-ylmethyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 38123406
[2-(2-bromoanilino)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 55404866
(2-bromophenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666657
(2-bromophenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9125094
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 26961717
[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 35484004
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 37324858
2-(4-methoxyphenoxy)ethyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666572

Frequently Asked Questions

What is the IUPAC name of [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate?
The IUPAC name of [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate (CID 27192992) is [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate.
What is the SMILES notation for [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate?
The canonical SMILES for [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate is CCOc1cc([N+](=O)[O-])c(C(=O)OCC(=O)N(CCC(N)=O)c2ccccc2)cc1OC.
What is the InChIKey of [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate?
The InChIKey is YZLYVKWNCKIELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O8/c1-3-31-18-12-16(24(28)29)15(11-17(18)30-2)21(27)32-13-20(26)23(10-9-19(22)25)14-7-5-4-6-8-14/h4-8,11-12H,3,9-10,13H2,1-2H3,(H2,22,25).
What are the key properties of [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate?
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate has a molecular weight of 445.43 g/mol, XLogP of 2.07, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate is sourced from PubChem (CID 27192992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).