[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate

C20H22N2O6 — CID 9390256

IUPAC[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)N(C)Cc2ccc(C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H22N2O6/c1-4-27-18-10-9-16(11-17(18)22(25)26)20(24)28-13-19(23)21(3)12-15-7-5-14(2)6-8-15/h5-11H,4,12-13H2,1-3H3
InChIKeyVVTUKEVYLGYYTP-UHFFFAOYSA-N
MW386.40 g/mol
LogP3.12
Rot. Bonds8

About [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate

[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate (PubChem CID 9390256) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
PubChem CID9390256
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Name[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)N(C)Cc2ccc(C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H22N2O6/c1-4-27-18-10-9-16(11-17(18)22(25)26)20(24)28-13-19(23)21(3)12-15-7-5-14(2)6-8-15/h5-11H,4,12-13H2,1-3H3
InChIKeyVVTUKEVYLGYYTP-UHFFFAOYSA-N
XLogP3.12
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.12
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'}

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Related Compounds

[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390239
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7257405
[2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781650
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 4821509
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 18193667
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7558699
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390137
(4-nitrophenyl)methyl 4-ethoxy-3-nitrobenzoate
CID 9389583
[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903773
[2-(4-chlorophenyl)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9389605
[2-(4-bromophenyl)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390776
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7764973

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate?
The IUPAC name of [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate (CID 9390256) is [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate.
What is the SMILES notation for [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate?
The canonical SMILES for [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate is CCOc1ccc(C(=O)OCC(=O)N(C)Cc2ccc(C)cc2)cc1[N+](=O)[O-].
What is the InChIKey of [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate?
The InChIKey is VVTUKEVYLGYYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-4-27-18-10-9-16(11-17(18)22(25)26)20(24)28-13-19(23)21(3)12-15-7-5-14(2)6-8-15/h5-11H,4,12-13H2,1-3H3.
What are the key properties of [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate?
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate has a molecular weight of 386.40 g/mol, XLogP of 3.12, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate is sourced from PubChem (CID 9390256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).