(4-methoxyphenyl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate

C18H20N2O6 — CID 16797334

IUPAC(4-methoxyphenyl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate
SMILESCOCCNc1ccc([N+](=O)[O-])cc1C(=O)OCc1ccc(OC)cc1
InChIInChI=1S/C18H20N2O6/c1-24-10-9-19-17-8-5-14(20(22)23)11-16(17)18(21)26-12-13-3-6-15(25-2)7-4-13/h3-8,11,19H,9-10,12H2,1-2H3
InChIKeyWMBHRGJDSGQCPT-UHFFFAOYSA-N
MW360.37 g/mol
LogP3.02
Rot. Bonds9

About (4-methoxyphenyl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate

(4-methoxyphenyl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate (PubChem CID 16797334) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate
PubChem CID16797334
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Name(4-methoxyphenyl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate
SMILESCOCCNc1ccc([N+](=O)[O-])cc1C(=O)OCc1ccc(OC)cc1
InChIInChI=1S/C18H20N2O6/c1-24-10-9-19-17-8-5-14(20(22)23)11-16(17)18(21)26-12-13-3-6-15(25-2)7-4-13/h3-8,11,19H,9-10,12H2,1-2H3
InChIKeyWMBHRGJDSGQCPT-UHFFFAOYSA-N
XLogP3.02
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.02
H-Bond Donors ≤ 51
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'}

Analyze (4-methoxyphenyl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-phenylphenyl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 7501127
2-(2-methoxyethylamino)-5-nitrobenzamide
CID 2960673
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 7501027
(2-ethyl-1,3-thiazol-4-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 18166317
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 18209072
(4-oxo-3H-quinazolin-2-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 135815739
[2-(N-methylanilino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 18776657
[2-(4-acetylanilino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 7603827
2-(2-methoxyethylamino)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-nitrobenzamide
CID 16963194
(8-methyl-4-oxo-3H-quinazolin-2-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 135815740
[2-(3-cyanoanilino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 7603816
benzyl 2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-nitrobenzoate
CID 54123792

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate?
The IUPAC name of (4-methoxyphenyl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate (CID 16797334) is (4-methoxyphenyl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate.
What is the SMILES notation for (4-methoxyphenyl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate?
The canonical SMILES for (4-methoxyphenyl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate is COCCNc1ccc([N+](=O)[O-])cc1C(=O)OCc1ccc(OC)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate?
The InChIKey is WMBHRGJDSGQCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6/c1-24-10-9-19-17-8-5-14(20(22)23)11-16(17)18(21)26-12-13-3-6-15(25-2)7-4-13/h3-8,11,19H,9-10,12H2,1-2H3.
What are the key properties of (4-methoxyphenyl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate?
(4-methoxyphenyl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate has a molecular weight of 360.37 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate is sourced from PubChem (CID 16797334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).