4-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,5-dimethoxyphenoxy]butanoic acid

C28H29N3O6 — CID 23283390

IUPAC4-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,5-dimethoxyphenoxy]butanoic acid
SMILESCOc1cc(OCCCC(=O)O)c(C(Nc2ccc(C#N)cc2)C(=O)NCc2ccccc2)cc1OC
InChIInChI=1S/C28H29N3O6/c1-35-24-15-22(23(16-25(24)36-2)37-14-6-9-26(32)33)27(31-21-12-10-19(17-29)11-13-21)28(34)30-18-20-7-4-3-5-8-20/h3-5,7-8,10-13,15-16,27,31H,6,9,14,18H2,1-2H3,(H,30,34)(H,32,33)
InChIKeyHAYILXWNOMJEHU-UHFFFAOYSA-N
MW503.56 g/mol
LogP4.29
Rot. Bonds13

About 4-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,5-dimethoxyphenoxy]butanoic acid

4-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,5-dimethoxyphenoxy]butanoic acid (PubChem CID 23283390) has the molecular formula C28H29N3O6 and a molecular weight of 503.56 g/mol. Its IUPAC name is 4-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,5-dimethoxyphenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,5-dimethoxyphenoxy]butanoic acid
PubChem CID23283390
Molecular FormulaC28H29N3O6
Molecular Weight503.56 g/mol
Exact Mass503.21
IUPAC Name4-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,5-dimethoxyphenoxy]butanoic acid
SMILESCOc1cc(OCCCC(=O)O)c(C(Nc2ccc(C#N)cc2)C(=O)NCc2ccccc2)cc1OC
InChIInChI=1S/C28H29N3O6/c1-35-24-15-22(23(16-25(24)36-2)37-14-6-9-26(32)33)27(31-21-12-10-19(17-29)11-13-21)28(34)30-18-20-7-4-3-5-8-20/h3-5,7-8,10-13,15-16,27,31H,6,9,14,18H2,1-2H3,(H,30,34)(H,32,33)
InChIKeyHAYILXWNOMJEHU-UHFFFAOYSA-N
XLogP4.29
TPSA129.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,5-dimethoxyphenoxy]butanoic acid with MolForge

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Related Compounds

(2S)-N-benzyl-2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)acetamide
CID 70003619
3-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,5-dimethoxyphenyl]propanoic acid
CID 70004176
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
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
N-benzyl-2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanimidate;trifluoroborane
CID 22038882
(2R)-N-benzyl-2-(4-cyano-2-methoxyphenoxy)propanamide
CID 7681327
acetic acid;3-[[2-[2-(benzylamino)-1-(4-carbamimidoylanilino)-2-oxoethyl]-4,5-dimethoxyphenoxy]methyl]benzoic acid
CID 70282411
[2-[2-(benzylamino)-1-[4-(N'-hydroxycarbamimidoyl)anilino]-2-oxoethyl]-4-methoxy-5-phenylmethoxyphenyl]carbamic acid
CID 74032492

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,5-dimethoxyphenoxy]butanoic acid?
The IUPAC name of 4-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,5-dimethoxyphenoxy]butanoic acid (CID 23283390) is 4-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,5-dimethoxyphenoxy]butanoic acid.
What is the SMILES notation for 4-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,5-dimethoxyphenoxy]butanoic acid?
The canonical SMILES for 4-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,5-dimethoxyphenoxy]butanoic acid is COc1cc(OCCCC(=O)O)c(C(Nc2ccc(C#N)cc2)C(=O)NCc2ccccc2)cc1OC.
What is the InChIKey of 4-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,5-dimethoxyphenoxy]butanoic acid?
The InChIKey is HAYILXWNOMJEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O6/c1-35-24-15-22(23(16-25(24)36-2)37-14-6-9-26(32)33)27(31-21-12-10-19(17-29)11-13-21)28(34)30-18-20-7-4-3-5-8-20/h3-5,7-8,10-13,15-16,27,31H,6,9,14,18H2,1-2H3,(H,30,34)(H,32,33).
What are the key properties of 4-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,5-dimethoxyphenoxy]butanoic acid?
4-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,5-dimethoxyphenoxy]butanoic acid has a molecular weight of 503.56 g/mol, XLogP of 4.29, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,5-dimethoxyphenoxy]butanoic acid is sourced from PubChem (CID 23283390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).