diethyl 2-[anilino-(4-methoxycarbonylphenyl)methyl]propanedioate

C22H25NO6 — CID 101418575

IUPACdiethyl 2-[anilino-(4-methoxycarbonylphenyl)methyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(Nc1ccccc1)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C22H25NO6/c1-4-28-21(25)18(22(26)29-5-2)19(23-17-9-7-6-8-10-17)15-11-13-16(14-12-15)20(24)27-3/h6-14,18-19,23H,4-5H2,1-3H3
InChIKeyGTSIDUKOCFCCDW-UHFFFAOYSA-N
MW399.44 g/mol
LogP3.37
Rot. Bonds9

About diethyl 2-[anilino-(4-methoxycarbonylphenyl)methyl]propanedioate

diethyl 2-[anilino-(4-methoxycarbonylphenyl)methyl]propanedioate (PubChem CID 101418575) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is diethyl 2-[anilino-(4-methoxycarbonylphenyl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[anilino-(4-methoxycarbonylphenyl)methyl]propanedioate
PubChem CID101418575
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Namediethyl 2-[anilino-(4-methoxycarbonylphenyl)methyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(Nc1ccccc1)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C22H25NO6/c1-4-28-21(25)18(22(26)29-5-2)19(23-17-9-7-6-8-10-17)15-11-13-16(14-12-15)20(24)27-3/h6-14,18-19,23H,4-5H2,1-3H3
InChIKeyGTSIDUKOCFCCDW-UHFFFAOYSA-N
XLogP3.37
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze diethyl 2-[anilino-(4-methoxycarbonylphenyl)methyl]propanedioate 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

dimethyl 2-[(4-methoxycarbonylanilino)-(4-methylphenyl)methyl]propanedioate
CID 11760819
ethyl 2-[anilino-(4-methoxyphenyl)methyl]butanoate
CID 171989556
methyl 4-(2-amino-1-anilino-2-oxoethyl)benzoate
CID 61005608
ethyl 2-anilino-2-(4-methoxyphenyl)acetate
CID 60992586
methyl 4-[(1R)-1-anilino-2-phenylethyl]benzoate
CID 146163527
diethyl 2-[anilino-(4-chlorophenyl)methyl]butanedioate
CID 16753203
ethyl 2-anilino-2-(4-bromophenyl)acetate
CID 60992186
ethyl (2S,3R)-2-hydroxy-3-(4-methylanilino)-3-phenylpropanoate
CID 101189884
ethyl (2S,3R)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate
CID 100975098
methyl 4-(1-phenylethylamino)benzoate
CID 43217232
dimethyl 2-[(R)-(4-chloroanilino)-phenylmethyl]propanedioate
CID 804005
ethyl (2R,3R)-2-methoxy-3-(4-methoxyanilino)-3-phenylpropanoate
CID 101189863

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[anilino-(4-methoxycarbonylphenyl)methyl]propanedioate?
The IUPAC name of diethyl 2-[anilino-(4-methoxycarbonylphenyl)methyl]propanedioate (CID 101418575) is diethyl 2-[anilino-(4-methoxycarbonylphenyl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-[anilino-(4-methoxycarbonylphenyl)methyl]propanedioate?
The canonical SMILES for diethyl 2-[anilino-(4-methoxycarbonylphenyl)methyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(Nc1ccccc1)c1ccc(C(=O)OC)cc1.
What is the InChIKey of diethyl 2-[anilino-(4-methoxycarbonylphenyl)methyl]propanedioate?
The InChIKey is GTSIDUKOCFCCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6/c1-4-28-21(25)18(22(26)29-5-2)19(23-17-9-7-6-8-10-17)15-11-13-16(14-12-15)20(24)27-3/h6-14,18-19,23H,4-5H2,1-3H3.
What are the key properties of diethyl 2-[anilino-(4-methoxycarbonylphenyl)methyl]propanedioate?
diethyl 2-[anilino-(4-methoxycarbonylphenyl)methyl]propanedioate has a molecular weight of 399.44 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[anilino-(4-methoxycarbonylphenyl)methyl]propanedioate is sourced from PubChem (CID 101418575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).