[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate

C19H18ClN3O7 — CID 29310712

IUPAC[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
SMILESCOc1ccccc1CNC(=O)COC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C19H18ClN3O7/c1-29-16-5-3-2-4-13(16)9-21-17(24)11-30-18(25)10-22-19(26)12-6-7-14(20)15(8-12)23(27)28/h2-8H,9-11H2,1H3,(H,21,24)(H,22,26)
InChIKeyMQXFVVKPBUKYHS-UHFFFAOYSA-N
MW435.82 g/mol
LogP1.85
Rot. Bonds9

About [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate

[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate (PubChem CID 29310712) has the molecular formula C19H18ClN3O7 and a molecular weight of 435.82 g/mol. Its IUPAC name is [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
PubChem CID29310712
Molecular FormulaC19H18ClN3O7
Molecular Weight435.82 g/mol
Exact Mass435.08
IUPAC Name[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
SMILESCOc1ccccc1CNC(=O)COC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C19H18ClN3O7/c1-29-16-5-3-2-4-13(16)9-21-17(24)11-30-18(25)10-22-19(26)12-6-7-14(20)15(8-12)23(27)28/h2-8H,9-11H2,1H3,(H,21,24)(H,22,26)
InChIKeyMQXFVVKPBUKYHS-UHFFFAOYSA-N
XLogP1.85
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.82
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 55425893
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29335268
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate
CID 7879185
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 2481072
(2-anilino-2-oxoethyl) 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 7877303
2-methylprop-2-enyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 18285898
3,4-dichloro-N-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]benzamide
CID 9246284
[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-(3-methylanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 7877296
[2-oxo-2-(4-phenoxyanilino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29310803
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2-methoxyphenyl)acetate
CID 40661980

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
The IUPAC name of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate (CID 29310712) is [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate.
What is the SMILES notation for [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
The canonical SMILES for [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate is COc1ccccc1CNC(=O)COC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
The InChIKey is MQXFVVKPBUKYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O7/c1-29-16-5-3-2-4-13(16)9-21-17(24)11-30-18(25)10-22-19(26)12-6-7-14(20)15(8-12)23(27)28/h2-8H,9-11H2,1H3,(H,21,24)(H,22,26).
What are the key properties of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate has a molecular weight of 435.82 g/mol, XLogP of 1.85, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 29310712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).