3-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,5-dimethoxyphenyl]propanoic acid

C27H27N3O5 — CID 70004176

IUPAC3-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,5-dimethoxyphenyl]propanoic acid
SMILESCOc1cc(CCC(=O)O)c(C(Nc2ccc(C#N)cc2)C(=O)NCc2ccccc2)cc1OC
InChIInChI=1S/C27H27N3O5/c1-34-23-14-20(10-13-25(31)32)22(15-24(23)35-2)26(30-21-11-8-18(16-28)9-12-21)27(33)29-17-19-6-4-3-5-7-19/h3-9,11-12,14-15,26,30H,10,13,17H2,1-2H3,(H,29,33)(H,31,32)
InChIKeyHYHYMNFGCBOQJF-UHFFFAOYSA-N
MW473.53 g/mol
LogP4.06
Rot. Bonds11

About 3-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,5-dimethoxyphenyl]propanoic acid

3-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,5-dimethoxyphenyl]propanoic acid (PubChem CID 70004176) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is 3-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,5-dimethoxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,5-dimethoxyphenyl]propanoic acid
PubChem CID70004176
Molecular FormulaC27H27N3O5
Molecular Weight473.53 g/mol
Exact Mass473.20
IUPAC Name3-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,5-dimethoxyphenyl]propanoic acid
SMILESCOc1cc(CCC(=O)O)c(C(Nc2ccc(C#N)cc2)C(=O)NCc2ccccc2)cc1OC
InChIInChI=1S/C27H27N3O5/c1-34-23-14-20(10-13-25(31)32)22(15-24(23)35-2)26(30-21-11-8-18(16-28)9-12-21)27(33)29-17-19-6-4-3-5-7-19/h3-9,11-12,14-15,26,30H,10,13,17H2,1-2H3,(H,29,33)(H,31,32)
InChIKeyHYHYMNFGCBOQJF-UHFFFAOYSA-N
XLogP4.06
TPSA120.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,5-dimethoxyphenyl]propanoic acid 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-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,5-dimethoxyphenoxy]butanoic acid
CID 23283390
(2S)-N-benzyl-2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)acetamide
CID 70003619
N-benzyl-2-(4-cyanoanilino)-2-(3-methoxy-4-prop-2-enoxyphenyl)acetamide
CID 23283338
N-benzyl-2-(4-cyanoanilino)-2-[3-methoxy-4-[(3-phenoxyphenyl)methoxy]phenyl]acetamide
CID 23283646
2-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,6-dimethylphenoxy]acetate
CID 23283305
2-(2-amino-5-methoxy-4-phenylmethoxyphenyl)-2-(4-cyanoanilino)acetate
CID 22039774
(2R)-N-benzyl-2-(4-cyano-2-methoxyphenoxy)propanamide
CID 7681327
N-benzyl-2-(4-cyanoanilino)-2-[3-methoxy-4-(quinolin-7-ylmethoxy)phenyl]acetamide
CID 23283528
(2S)-N-benzyl-2-(4-cyanoanilino)-2-[3-methoxy-4-(quinolin-7-ylmethoxy)phenyl]acetamide
CID 70004084
2-(2-bromo-4,5-dimethoxyphenyl)-2-(4-cyanoanilino)acetic acid
CID 22039511
3-[2-[carboxy-[4-[(Z)-(hydroxyhydrazinylidene)methyl]anilino]methyl]-4,5-dimethoxyphenyl]propanoic acid
CID 172983483
2-(4-cyanoanilino)-N-[2-(1H-imidazol-5-yl)ethyl]-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide
CID 23283365

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,5-dimethoxyphenyl]propanoic acid?
The IUPAC name of 3-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,5-dimethoxyphenyl]propanoic acid (CID 70004176) is 3-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,5-dimethoxyphenyl]propanoic acid.
What is the SMILES notation for 3-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,5-dimethoxyphenyl]propanoic acid?
The canonical SMILES for 3-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,5-dimethoxyphenyl]propanoic acid is COc1cc(CCC(=O)O)c(C(Nc2ccc(C#N)cc2)C(=O)NCc2ccccc2)cc1OC.
What is the InChIKey of 3-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,5-dimethoxyphenyl]propanoic acid?
The InChIKey is HYHYMNFGCBOQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5/c1-34-23-14-20(10-13-25(31)32)22(15-24(23)35-2)26(30-21-11-8-18(16-28)9-12-21)27(33)29-17-19-6-4-3-5-7-19/h3-9,11-12,14-15,26,30H,10,13,17H2,1-2H3,(H,29,33)(H,31,32).
What are the key properties of 3-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,5-dimethoxyphenyl]propanoic acid?
3-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,5-dimethoxyphenyl]propanoic acid has a molecular weight of 473.53 g/mol, XLogP of 4.06, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,5-dimethoxyphenyl]propanoic acid is sourced from PubChem (CID 70004176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).