[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate

C20H23N3O6 — CID 7257405

IUPAC[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
SMILESCCOc1ccc(CN(C)C(=O)COC(=O)c2ccc(NC)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H23N3O6/c1-4-28-16-8-5-14(6-9-16)12-22(3)19(24)13-29-20(25)15-7-10-17(21-2)18(11-15)23(26)27/h5-11,21H,4,12-13H2,1-3H3
InChIKeyQJSQEDCZRIMRQZ-UHFFFAOYSA-N
MW401.42 g/mol
LogP2.85
Rot. Bonds9

About [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate

[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate (PubChem CID 7257405) has the molecular formula C20H23N3O6 and a molecular weight of 401.42 g/mol. Its IUPAC name is [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
PubChem CID7257405
Molecular FormulaC20H23N3O6
Molecular Weight401.42 g/mol
Exact Mass401.16
IUPAC Name[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
SMILESCCOc1ccc(CN(C)C(=O)COC(=O)c2ccc(NC)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H23N3O6/c1-4-28-16-8-5-14(6-9-16)12-22(3)19(24)13-29-20(25)15-7-10-17(21-2)18(11-15)23(26)27/h5-11,21H,4,12-13H2,1-3H3
InChIKeyQJSQEDCZRIMRQZ-UHFFFAOYSA-N
XLogP2.85
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.85
H-Bond Donors ≤ 51
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

[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390239
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390256
[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7257365
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-(methylamino)benzoate
CID 7671181
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7558699
[2-(4-butylphenyl)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262511
[2-(2-ethoxyanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262441
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7650963
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 55385868
phenacyl 4-(methylamino)-3-nitrobenzoate
CID 7262528
[2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781650
[2-(4-ethoxyanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781677

Frequently Asked Questions

What is the IUPAC name of [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
The IUPAC name of [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate (CID 7257405) is [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate.
What is the SMILES notation for [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
The canonical SMILES for [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate is CCOc1ccc(CN(C)C(=O)COC(=O)c2ccc(NC)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
The InChIKey is QJSQEDCZRIMRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O6/c1-4-28-16-8-5-14(6-9-16)12-22(3)19(24)13-29-20(25)15-7-10-17(21-2)18(11-15)23(26)27/h5-11,21H,4,12-13H2,1-3H3.
What are the key properties of [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate has a molecular weight of 401.42 g/mol, XLogP of 2.85, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate is sourced from PubChem (CID 7257405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).