(3-methoxyphenyl)methyl 3-[(4-nitrobenzoyl)amino]propanoate

C18H18N2O6 — CID 32713096

IUPAC(3-methoxyphenyl)methyl 3-[(4-nitrobenzoyl)amino]propanoate
SMILESCOc1cccc(COC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C18H18N2O6/c1-25-16-4-2-3-13(11-16)12-26-17(21)9-10-19-18(22)14-5-7-15(8-6-14)20(23)24/h2-8,11H,9-10,12H2,1H3,(H,19,22)
InChIKeyYFLOIVPWICIUJC-UHFFFAOYSA-N
MW358.35 g/mol
LogP2.47
Rot. Bonds8

About (3-methoxyphenyl)methyl 3-[(4-nitrobenzoyl)amino]propanoate

(3-methoxyphenyl)methyl 3-[(4-nitrobenzoyl)amino]propanoate (PubChem CID 32713096) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is (3-methoxyphenyl)methyl 3-[(4-nitrobenzoyl)amino]propanoate.

Molecular Properties

Compound Name(3-methoxyphenyl)methyl 3-[(4-nitrobenzoyl)amino]propanoate
PubChem CID32713096
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Name(3-methoxyphenyl)methyl 3-[(4-nitrobenzoyl)amino]propanoate
SMILESCOc1cccc(COC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C18H18N2O6/c1-25-16-4-2-3-13(11-16)12-26-17(21)9-10-19-18(22)14-5-7-15(8-6-14)20(23)24/h2-8,11H,9-10,12H2,1H3,(H,19,22)
InChIKeyYFLOIVPWICIUJC-UHFFFAOYSA-N
XLogP2.47
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.47
H-Bond Donors ≤ 51
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'}

Analyze (3-methoxyphenyl)methyl 3-[(4-nitrobenzoyl)amino]propanoate 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

(3-methoxyphenyl)methyl N-(4-nitrophenyl)carbamate
CID 118367349
(5-chloro-2-methoxyphenyl)methyl 3-[(4-nitrobenzoyl)amino]propanoate
CID 8936956
propyl 3-[(4-nitrobenzoyl)amino]propanoate
CID 9265621
(2,6-dimethoxyphenyl) 3-[(4-nitrobenzoyl)amino]propanoate
CID 7698716
3-N-[(3-methoxyphenyl)methyl]-1-N-[(4-nitrophenyl)methyl]benzene-1,3-dicarboxamide
CID 10136847
(4-nitrophenyl)methyl 3-(thiophene-3-carbonylamino)propanoate
CID 39954497
(3-nitrophenyl)methyl 2-[(4-methylbenzoyl)amino]acetate
CID 5013041
[2-oxo-2-(2-phenylethylamino)ethyl] 3-[(4-nitrobenzoyl)amino]propanoate
CID 29200938
3-methoxy-N-[3-(4-nitroanilino)propyl]benzamide
CID 585373
(3-methoxyphenyl)methyl 2-[[4-(diethylsulfamoyl)benzoyl]amino]acetate
CID 46548136
N-[2-[(Z)-(3-methoxyphenyl)methylideneamino]oxyethyl]-4-nitrobenzamide
CID 5382681
(3-methylphenyl)methyl 3-[(4-bromobenzoyl)amino]propanoate
CID 8574720

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)methyl 3-[(4-nitrobenzoyl)amino]propanoate?
The IUPAC name of (3-methoxyphenyl)methyl 3-[(4-nitrobenzoyl)amino]propanoate (CID 32713096) is (3-methoxyphenyl)methyl 3-[(4-nitrobenzoyl)amino]propanoate.
What is the SMILES notation for (3-methoxyphenyl)methyl 3-[(4-nitrobenzoyl)amino]propanoate?
The canonical SMILES for (3-methoxyphenyl)methyl 3-[(4-nitrobenzoyl)amino]propanoate is COc1cccc(COC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of (3-methoxyphenyl)methyl 3-[(4-nitrobenzoyl)amino]propanoate?
The InChIKey is YFLOIVPWICIUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6/c1-25-16-4-2-3-13(11-16)12-26-17(21)9-10-19-18(22)14-5-7-15(8-6-14)20(23)24/h2-8,11H,9-10,12H2,1H3,(H,19,22).
What are the key properties of (3-methoxyphenyl)methyl 3-[(4-nitrobenzoyl)amino]propanoate?
(3-methoxyphenyl)methyl 3-[(4-nitrobenzoyl)amino]propanoate has a molecular weight of 358.35 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)methyl 3-[(4-nitrobenzoyl)amino]propanoate is sourced from PubChem (CID 32713096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).