methyl 3-[4-[[2-(4-cyano-N-methoxycarbonylanilino)acetyl]amino]phenyl]propanoate

C21H21N3O5 — CID 150352404

IUPACmethyl 3-[4-[[2-(4-cyano-N-methoxycarbonylanilino)acetyl]amino]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(NC(=O)CN(C(=O)OC)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H21N3O5/c1-28-20(26)12-7-15-3-8-17(9-4-15)23-19(25)14-24(21(27)29-2)18-10-5-16(13-22)6-11-18/h3-6,8-11H,7,12,14H2,1-2H3,(H,23,25)
InChIKeyGTZWUWAFJLYGAF-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.88
Rot. Bonds7

About methyl 3-[4-[[2-(4-cyano-N-methoxycarbonylanilino)acetyl]amino]phenyl]propanoate

methyl 3-[4-[[2-(4-cyano-N-methoxycarbonylanilino)acetyl]amino]phenyl]propanoate (PubChem CID 150352404) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is methyl 3-[4-[[2-(4-cyano-N-methoxycarbonylanilino)acetyl]amino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[[2-(4-cyano-N-methoxycarbonylanilino)acetyl]amino]phenyl]propanoate
PubChem CID150352404
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Namemethyl 3-[4-[[2-(4-cyano-N-methoxycarbonylanilino)acetyl]amino]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(NC(=O)CN(C(=O)OC)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H21N3O5/c1-28-20(26)12-7-15-3-8-17(9-4-15)23-19(25)14-24(21(27)29-2)18-10-5-16(13-22)6-11-18/h3-6,8-11H,7,12,14H2,1-2H3,(H,23,25)
InChIKeyGTZWUWAFJLYGAF-UHFFFAOYSA-N
XLogP2.88
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[4-[[2-(4-cyano-N-methoxycarbonylanilino)acetyl]amino]phenyl]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

methyl 4-(4-cyanoanilino)-4-oxobutanoate
CID 721957
2-(N-acetyl-4-cyanoanilino)-N-(4-tert-butylphenyl)acetamide
CID 113181129
2-(N-acetyl-4-phenylmethoxyanilino)-N-(4-cyanophenyl)acetamide
CID 113177559
2-[N-acetyl-4-(trifluoromethyl)anilino]-N-(4-cyanophenyl)acetamide
CID 113175364
methyl 3-[4-[(5-cyano-2-pyridinyl)carbamoyl-(2-hydroxyethyl)amino]phenyl]propanoate
CID 22098848
methyl 3-[4-[2-(3-cyanophenyl)ethynyl]phenyl]propanoate
CID 67072629
N-(4-cyanophenyl)-2-[(4-methoxyphenyl)methyl-methylamino]acetamide
CID 8761634
ethyl 4-[3-(4-cyanophenyl)propanoylamino]benzoate
CID 41484605
4-[3-(4-cyanophenyl)propanoylamino]benzamide
CID 41484593
2-(N-acetyl-4-cyanoanilino)-N-(3,5-dimethylphenyl)acetamide
CID 113181116
2-[acetyl(3-phenylpropyl)amino]-N-(4-cyanophenyl)acetamide
CID 113165933
2-(N-acetyl-3,4-difluoroanilino)-N-(4-cyanophenyl)acetamide
CID 113181733

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[2-(4-cyano-N-methoxycarbonylanilino)acetyl]amino]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[[2-(4-cyano-N-methoxycarbonylanilino)acetyl]amino]phenyl]propanoate (CID 150352404) is methyl 3-[4-[[2-(4-cyano-N-methoxycarbonylanilino)acetyl]amino]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[[2-(4-cyano-N-methoxycarbonylanilino)acetyl]amino]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[[2-(4-cyano-N-methoxycarbonylanilino)acetyl]amino]phenyl]propanoate is COC(=O)CCc1ccc(NC(=O)CN(C(=O)OC)c2ccc(C#N)cc2)cc1.
What is the InChIKey of methyl 3-[4-[[2-(4-cyano-N-methoxycarbonylanilino)acetyl]amino]phenyl]propanoate?
The InChIKey is GTZWUWAFJLYGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-28-20(26)12-7-15-3-8-17(9-4-15)23-19(25)14-24(21(27)29-2)18-10-5-16(13-22)6-11-18/h3-6,8-11H,7,12,14H2,1-2H3,(H,23,25).
What are the key properties of methyl 3-[4-[[2-(4-cyano-N-methoxycarbonylanilino)acetyl]amino]phenyl]propanoate?
methyl 3-[4-[[2-(4-cyano-N-methoxycarbonylanilino)acetyl]amino]phenyl]propanoate has a molecular weight of 395.42 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[2-(4-cyano-N-methoxycarbonylanilino)acetyl]amino]phenyl]propanoate is sourced from PubChem (CID 150352404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).