[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate

C20H19ClN2O6 — CID 34193919

IUPAC[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
SMILESCOc1ccc(CN(C(=O)COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])C2CC2)cc1
InChIInChI=1S/C20H19ClN2O6/c1-28-16-7-2-13(3-8-16)11-22(15-5-6-15)19(24)12-29-20(25)17-10-14(21)4-9-18(17)23(26)27/h2-4,7-10,15H,5-6,11-12H2,1H3
InChIKeyAFQZEBVDVUITQG-UHFFFAOYSA-N
MW418.83 g/mol
LogP3.60
Rot. Bonds8

About [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate

[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate (PubChem CID 34193919) has the molecular formula C20H19ClN2O6 and a molecular weight of 418.83 g/mol. Its IUPAC name is [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
PubChem CID34193919
Molecular FormulaC20H19ClN2O6
Molecular Weight418.83 g/mol
Exact Mass418.09
IUPAC Name[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
SMILESCOc1ccc(CN(C(=O)COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])C2CC2)cc1
InChIInChI=1S/C20H19ClN2O6/c1-28-16-7-2-13(3-8-16)11-22(15-5-6-15)19(24)12-29-20(25)17-10-14(21)4-9-18(17)23(26)27/h2-4,7-10,15H,5-6,11-12H2,1H3
InChIKeyAFQZEBVDVUITQG-UHFFFAOYSA-N
XLogP3.60
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.83
LogP ≤ 53.60
H-Bond Donors ≤ 50
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-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 5-chloro-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-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 18201249
4-chloro-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzamide
CID 9298244
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 34860647
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 18201195
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2095952
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 34712564
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 34193774
[2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 9286230
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 47009854
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 18201286
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 18202925
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 7560253

Frequently Asked Questions

What is the IUPAC name of [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The IUPAC name of [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate (CID 34193919) is [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate.
What is the SMILES notation for [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The canonical SMILES for [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate is COc1ccc(CN(C(=O)COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])C2CC2)cc1.
What is the InChIKey of [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The InChIKey is AFQZEBVDVUITQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O6/c1-28-16-7-2-13(3-8-16)11-22(15-5-6-15)19(24)12-29-20(25)17-10-14(21)4-9-18(17)23(26)27/h2-4,7-10,15H,5-6,11-12H2,1H3.
What are the key properties of [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate?
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate has a molecular weight of 418.83 g/mol, XLogP of 3.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate is sourced from PubChem (CID 34193919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).