[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate

C18H18ClN3O5 — CID 3455035

IUPAC[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate
SMILESCCNc1ccc(C(=O)OCC(=O)NCc2ccccc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18ClN3O5/c1-2-20-15-8-7-12(9-16(15)22(25)26)18(24)27-11-17(23)21-10-13-5-3-4-6-14(13)19/h3-9,20H,2,10-11H2,1H3,(H,21,23)
InChIKeyXHPPCBQLLJSWEZ-UHFFFAOYSA-N
MW391.81 g/mol
LogP3.15
Rot. Bonds8

About [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate

[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate (PubChem CID 3455035) has the molecular formula C18H18ClN3O5 and a molecular weight of 391.81 g/mol. Its IUPAC name is [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate
PubChem CID3455035
Molecular FormulaC18H18ClN3O5
Molecular Weight391.81 g/mol
Exact Mass391.09
IUPAC Name[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate
SMILESCCNc1ccc(C(=O)OCC(=O)NCc2ccccc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18ClN3O5/c1-2-20-15-8-7-12(9-16(15)22(25)26)18(24)27-11-17(23)21-10-13-5-3-4-6-14(13)19/h3-9,20H,2,10-11H2,1H3,(H,21,23)
InChIKeyXHPPCBQLLJSWEZ-UHFFFAOYSA-N
XLogP3.15
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.81
LogP ≤ 53.15
H-Bond Donors ≤ 52
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-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(ethylamino)-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

Ethyl 4-[(2-methoxyethyl)amino]-3-nitrobenzoate
CID 16003602
Ethyl 3-nitro-4-(propylamino)benzoate
CID 16189275
(2-Morpholin-4-yl-2-oxoethyl) 4-morpholin-4-yl-3-nitrobenzoate
CID 3447737
Ethyl 4-(ethylamino)-3-nitrobenzoate
CID 3728418
[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2366966
[2-(N-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2370377
[2-(Methylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2441426
N-(3-chloro-4-methylphenyl)-3-nitro-4-(oxolan-2-ylmethylamino)benzamide
CID 2900569
[2-(2,6-Dimethylmorpholin-4-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 3434588
[2-[2-(2,4-Dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate
CID 3530726
[2-Oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 3600418
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate
CID 4299626

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate?
The IUPAC name of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate (CID 3455035) is [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate.
What is the SMILES notation for [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate?
The canonical SMILES for [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate is CCNc1ccc(C(=O)OCC(=O)NCc2ccccc2Cl)cc1[N+](=O)[O-].
What is the InChIKey of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate?
The InChIKey is XHPPCBQLLJSWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O5/c1-2-20-15-8-7-12(9-16(15)22(25)26)18(24)27-11-17(23)21-10-13-5-3-4-6-14(13)19/h3-9,20H,2,10-11H2,1H3,(H,21,23).
What are the key properties of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate?
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate has a molecular weight of 391.81 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate is sourced from PubChem (CID 3455035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).