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

C21H24N2O7 — CID 9390239

IUPAC[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
SMILESCCOc1ccc(CN(C)C(=O)COC(=O)c2ccc(OCC)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H24N2O7/c1-4-28-17-9-6-15(7-10-17)13-22(3)20(24)14-30-21(25)16-8-11-19(29-5-2)18(12-16)23(26)27/h6-12H,4-5,13-14H2,1-3H3
InChIKeyPKKVZRKWFSYCQL-UHFFFAOYSA-N
MW416.43 g/mol
LogP3.21
Rot. Bonds10

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

[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate (PubChem CID 9390239) has the molecular formula C21H24N2O7 and a molecular weight of 416.43 g/mol. Its IUPAC name is [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
PubChem CID9390239
Molecular FormulaC21H24N2O7
Molecular Weight416.43 g/mol
Exact Mass416.16
IUPAC Name[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
SMILESCCOc1ccc(CN(C)C(=O)COC(=O)c2ccc(OCC)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H24N2O7/c1-4-28-17-9-6-15(7-10-17)13-22(3)20(24)14-30-21(25)16-8-11-19(29-5-2)18(12-16)23(26)27/h6-12H,4-5,13-14H2,1-3H3
InChIKeyPKKVZRKWFSYCQL-UHFFFAOYSA-N
XLogP3.21
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.21
H-Bond Donors ≤ 50
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-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390256
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7257405
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7558699
[2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781650
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 55385868
(4-nitrophenyl)methyl 4-ethoxy-3-nitrobenzoate
CID 9389583
[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903773
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 18193667
[2-(4-bromophenyl)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390776
[2-(4-chlorophenyl)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9389605
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9388212
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 55361938

Frequently Asked Questions

What is the IUPAC name of [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate?
The IUPAC name of [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate (CID 9390239) is [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate.
What is the SMILES notation for [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate?
The canonical SMILES for [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate is CCOc1ccc(CN(C)C(=O)COC(=O)c2ccc(OCC)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate?
The InChIKey is PKKVZRKWFSYCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O7/c1-4-28-17-9-6-15(7-10-17)13-22(3)20(24)14-30-21(25)16-8-11-19(29-5-2)18(12-16)23(26)27/h6-12H,4-5,13-14H2,1-3H3.
What are the key properties of [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate?
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate has a molecular weight of 416.43 g/mol, XLogP of 3.21, 10 rotatable bonds, 0 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-ethoxy-3-nitrobenzoate is sourced from PubChem (CID 9390239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).