2-(4-cyanoanilino)-2-(2,5-dimethoxyphenyl)propanoic acid

C18H18N2O4 — CID 54054061

IUPAC2-(4-cyanoanilino)-2-(2,5-dimethoxyphenyl)propanoic acid
SMILESCOc1ccc(OC)c(C(C)(Nc2ccc(C#N)cc2)C(=O)O)c1
InChIInChI=1S/C18H18N2O4/c1-18(17(21)22,20-13-6-4-12(11-19)5-7-13)15-10-14(23-2)8-9-16(15)24-3/h4-10,20H,1-3H3,(H,21,22)
InChIKeyLUZHJBFXQYZXRY-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.99
Rot. Bonds6

About 2-(4-cyanoanilino)-2-(2,5-dimethoxyphenyl)propanoic acid

2-(4-cyanoanilino)-2-(2,5-dimethoxyphenyl)propanoic acid (PubChem CID 54054061) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is 2-(4-cyanoanilino)-2-(2,5-dimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-(4-cyanoanilino)-2-(2,5-dimethoxyphenyl)propanoic acid
PubChem CID54054061
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name2-(4-cyanoanilino)-2-(2,5-dimethoxyphenyl)propanoic acid
SMILESCOc1ccc(OC)c(C(C)(Nc2ccc(C#N)cc2)C(=O)O)c1
InChIInChI=1S/C18H18N2O4/c1-18(17(21)22,20-13-6-4-12(11-19)5-7-13)15-10-14(23-2)8-9-16(15)24-3/h4-10,20H,1-3H3,(H,21,22)
InChIKeyLUZHJBFXQYZXRY-UHFFFAOYSA-N
XLogP2.99
TPSA91.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-cyanoanilino)-2-[5-ethyl-2-(2-methoxyethoxy)phenyl]propanoic acid
CID 54148408
2-(4-cyanoanilino)-2-[4,5-dimethoxy-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]propanoic acid
CID 90761334
2-(4-cyanoanilino)-2-[2-(2-hydroxyethoxy)-3,5-diiodophenyl]propanoic acid
CID 90815896
2-(5-cyano-2-methoxyphenyl)-2,2-difluoroacetic acid
CID 106951147
N-(4-cyanophenyl)-N'-(4-methoxyphenyl)-2,2-dimethylpropanediamide
CID 108969446
2-(4-cyanoanilino)-2-[3-(2-hydroxyethoxy)-4-propan-2-yloxyphenyl]propanoic acid
CID 57149041
4-[4-methoxy-2-(trifluoromethyl)phenoxy]benzonitrile
CID 66790483
2-(4-cyano-2-methoxyphenoxy)-2-methylpropanoic acid
CID 114992062
4-[2-(2,5-dimethoxyphenyl)-2-oxoethoxy]benzonitrile
CID 7627302
N-(4-cyanophenyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 3516334
2-(4-cyanoanilino)-2-[3,5-dichloro-2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propanoic acid
CID 54414433
(5-cyano-2-methoxyphenyl)carbamic acid
CID 91205767

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanoanilino)-2-(2,5-dimethoxyphenyl)propanoic acid?
The IUPAC name of 2-(4-cyanoanilino)-2-(2,5-dimethoxyphenyl)propanoic acid (CID 54054061) is 2-(4-cyanoanilino)-2-(2,5-dimethoxyphenyl)propanoic acid.
What is the SMILES notation for 2-(4-cyanoanilino)-2-(2,5-dimethoxyphenyl)propanoic acid?
The canonical SMILES for 2-(4-cyanoanilino)-2-(2,5-dimethoxyphenyl)propanoic acid is COc1ccc(OC)c(C(C)(Nc2ccc(C#N)cc2)C(=O)O)c1.
What is the InChIKey of 2-(4-cyanoanilino)-2-(2,5-dimethoxyphenyl)propanoic acid?
The InChIKey is LUZHJBFXQYZXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-18(17(21)22,20-13-6-4-12(11-19)5-7-13)15-10-14(23-2)8-9-16(15)24-3/h4-10,20H,1-3H3,(H,21,22).
What are the key properties of 2-(4-cyanoanilino)-2-(2,5-dimethoxyphenyl)propanoic acid?
2-(4-cyanoanilino)-2-(2,5-dimethoxyphenyl)propanoic acid has a molecular weight of 326.35 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanoanilino)-2-(2,5-dimethoxyphenyl)propanoic acid is sourced from PubChem (CID 54054061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).