[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate

C20H20ClN3O7 — CID 29385690

IUPAC[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
SMILESCc1cccc(OCCNC(=O)COC(=O)CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C20H20ClN3O7/c1-13-3-2-4-15(9-13)30-8-7-22-18(25)12-31-19(26)11-23-20(27)14-5-6-16(21)17(10-14)24(28)29/h2-6,9-10H,7-8,11-12H2,1H3,(H,22,25)(H,23,27)
InChIKeyKFZGFDYGLGDWOH-UHFFFAOYSA-N
MW449.85 g/mol
LogP2.02
Rot. Bonds10

About [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate

[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate (PubChem CID 29385690) has the molecular formula C20H20ClN3O7 and a molecular weight of 449.85 g/mol. Its IUPAC name is [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
PubChem CID29385690
Molecular FormulaC20H20ClN3O7
Molecular Weight449.85 g/mol
Exact Mass449.10
IUPAC Name[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
SMILESCc1cccc(OCCNC(=O)COC(=O)CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C20H20ClN3O7/c1-13-3-2-4-15(9-13)30-8-7-22-18(25)12-31-19(26)11-23-20(27)14-5-6-16(21)17(10-14)24(28)29/h2-6,9-10H,7-8,11-12H2,1H3,(H,22,25)(H,23,27)
InChIKeyKFZGFDYGLGDWOH-UHFFFAOYSA-N
XLogP2.02
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.85
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-methylanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 7877296
2-(3-ethylphenoxy)ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 55320538
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29335277
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29335306
(2-anilino-2-oxoethyl) 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 7877303
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 40751132
2-methylprop-2-enyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 18285898
(2,5-dimethylphenyl)methyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 7877239
[2-oxo-2-(4-phenoxyanilino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29310803
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 2481072
2-(3-methyl-4-nitrophenoxy)-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 31880593
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29310712

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
The IUPAC name of [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate (CID 29385690) is [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate.
What is the SMILES notation for [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
The canonical SMILES for [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate is Cc1cccc(OCCNC(=O)COC(=O)CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1.
What is the InChIKey of [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
The InChIKey is KFZGFDYGLGDWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O7/c1-13-3-2-4-15(9-13)30-8-7-22-18(25)12-31-19(26)11-23-20(27)14-5-6-16(21)17(10-14)24(28)29/h2-6,9-10H,7-8,11-12H2,1H3,(H,22,25)(H,23,27).
What are the key properties of [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate has a molecular weight of 449.85 g/mol, XLogP of 2.02, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 29385690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).