3-[[2-(4-cyanoanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]benzoic acid

C30H25N3O5 — CID 23283388

IUPAC3-[[2-(4-cyanoanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]benzoic acid
SMILESCOc1cc(C(Nc2ccc(C#N)cc2)C(=O)Nc2cccc(C(=O)O)c2)ccc1OCc1ccccc1
InChIInChI=1S/C30H25N3O5/c1-37-27-17-22(12-15-26(27)38-19-21-6-3-2-4-7-21)28(32-24-13-10-20(18-31)11-14-24)29(34)33-25-9-5-8-23(16-25)30(35)36/h2-17,28,32H,19H2,1H3,(H,33,34)(H,35,36)
InChIKeyFQWDBQFBEYUOGK-UHFFFAOYSA-N
MW507.55 g/mol
LogP5.64
Rot. Bonds10

About 3-[[2-(4-cyanoanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]benzoic acid

3-[[2-(4-cyanoanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]benzoic acid (PubChem CID 23283388) has the molecular formula C30H25N3O5 and a molecular weight of 507.55 g/mol. Its IUPAC name is 3-[[2-(4-cyanoanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-(4-cyanoanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]benzoic acid
PubChem CID23283388
Molecular FormulaC30H25N3O5
Molecular Weight507.55 g/mol
Exact Mass507.18
IUPAC Name3-[[2-(4-cyanoanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]benzoic acid
SMILESCOc1cc(C(Nc2ccc(C#N)cc2)C(=O)Nc2cccc(C(=O)O)c2)ccc1OCc1ccccc1
InChIInChI=1S/C30H25N3O5/c1-37-27-17-22(12-15-26(27)38-19-21-6-3-2-4-7-21)28(32-24-13-10-20(18-31)11-14-24)29(34)33-25-9-5-8-23(16-25)30(35)36/h2-17,28,32H,19H2,1H3,(H,33,34)(H,35,36)
InChIKeyFQWDBQFBEYUOGK-UHFFFAOYSA-N
XLogP5.64
TPSA120.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.55
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[2-(4-cyanoanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]benzoic acid with MolForge

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Related Compounds

2-(4-cyanoanilino)-N-cyclopentyl-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide
CID 70004150
N-benzyl-2-(4-cyanoanilino)-2-[3-methoxy-4-[(3-phenoxyphenyl)methoxy]phenyl]acetamide
CID 23283646
2-(4-cyanoanilino)-N-[2-(1H-imidazol-5-yl)ethyl]-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide
CID 23283365
N-benzyl-2-(4-cyanoanilino)-2-(3-methoxy-4-prop-2-enoxyphenyl)acetamide
CID 23283338
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
(2S)-N-benzyl-2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)acetamide
CID 70003619
2-(2-amino-5-methoxy-4-phenylmethoxyphenyl)-2-(4-cyanoanilino)acetate
CID 22039774
2-(4-cyanoanilino)-2-(3,4-dimethoxyphenyl)acetate
CID 22040045
N-(3-cyanophenyl)-2-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]oxypropanamide
CID 18227611
(2S)-2-[[(2S)-2-[4-(N'-hydroxycarbamimidoyl)anilino]-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-3-phenylpropanoic acid
CID 54457858
N-benzyl-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]-2-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]acetamide
CID 23283259

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-cyanoanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-(4-cyanoanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]benzoic acid (CID 23283388) is 3-[[2-(4-cyanoanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-(4-cyanoanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-(4-cyanoanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]benzoic acid is COc1cc(C(Nc2ccc(C#N)cc2)C(=O)Nc2cccc(C(=O)O)c2)ccc1OCc1ccccc1.
What is the InChIKey of 3-[[2-(4-cyanoanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]benzoic acid?
The InChIKey is FQWDBQFBEYUOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O5/c1-37-27-17-22(12-15-26(27)38-19-21-6-3-2-4-7-21)28(32-24-13-10-20(18-31)11-14-24)29(34)33-25-9-5-8-23(16-25)30(35)36/h2-17,28,32H,19H2,1H3,(H,33,34)(H,35,36).
What are the key properties of 3-[[2-(4-cyanoanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]benzoic acid?
3-[[2-(4-cyanoanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]benzoic acid has a molecular weight of 507.55 g/mol, XLogP of 5.64, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-cyanoanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]benzoic acid is sourced from PubChem (CID 23283388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).