2-(4-cyanoanilino)-2-(3-ethenyl-5-methoxyphenyl)butanoic acid

C20H20N2O3 — CID 54170947

IUPAC2-(4-cyanoanilino)-2-(3-ethenyl-5-methoxyphenyl)butanoic acid
SMILESC=Cc1cc(OC)cc(C(CC)(Nc2ccc(C#N)cc2)C(=O)O)c1
InChIInChI=1S/C20H20N2O3/c1-4-14-10-16(12-18(11-14)25-3)20(5-2,19(23)24)22-17-8-6-15(13-21)7-9-17/h4,6-12,22H,1,5H2,2-3H3,(H,23,24)
InChIKeyOUZMQJSBTJXGPF-UHFFFAOYSA-N
MW336.39 g/mol
LogP4.01
Rot. Bonds7

About 2-(4-cyanoanilino)-2-(3-ethenyl-5-methoxyphenyl)butanoic acid

2-(4-cyanoanilino)-2-(3-ethenyl-5-methoxyphenyl)butanoic acid (PubChem CID 54170947) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 2-(4-cyanoanilino)-2-(3-ethenyl-5-methoxyphenyl)butanoic acid.

Molecular Properties

Compound Name2-(4-cyanoanilino)-2-(3-ethenyl-5-methoxyphenyl)butanoic acid
PubChem CID54170947
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name2-(4-cyanoanilino)-2-(3-ethenyl-5-methoxyphenyl)butanoic acid
SMILESC=Cc1cc(OC)cc(C(CC)(Nc2ccc(C#N)cc2)C(=O)O)c1
InChIInChI=1S/C20H20N2O3/c1-4-14-10-16(12-18(11-14)25-3)20(5-2,19(23)24)22-17-8-6-15(13-21)7-9-17/h4,6-12,22H,1,5H2,2-3H3,(H,23,24)
InChIKeyOUZMQJSBTJXGPF-UHFFFAOYSA-N
XLogP4.01
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-cyanoanilino)-2-(3-methoxy-5-prop-1-enylphenyl)butanoic acid
CID 57008301
2-(4-cyanoanilino)-2-[3-ethoxy-5-(1H-imidazol-2-yl)phenyl]butanoic acid
CID 54185838
2-(4-cyanoanilino)-2-(3-ethyl-4-propan-2-yloxyphenyl)butanoic acid
CID 54119179
2-(4-cyanoanilino)-2-(3-ethylsulfanyl-4-propan-2-yloxyphenyl)butanoic acid
CID 54006477
2-(4-cyanoanilino)-2-[3-[4-(dimethylamino)phenyl]-5-methylphenyl]butanoic acid
CID 91403826
2-(4-cyanoanilino)-2-[4-(2-ethoxy-2-oxoethoxy)-3-methylsulfanylphenyl]butanoic acid
CID 54364332
2-(4-cyanoanilino)-2-[3-ethyl-5-(oxan-4-ylamino)phenyl]butanoic acid
CID 54291630
2-(4-cyanoanilino)-2-(2,5-dimethoxyphenyl)propanoic acid
CID 54054061
(E)-3-(4-cyanophenyl)-N-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 134131212
N-(4-cyanophenyl)-N'-(4-methoxyphenyl)-2,2-dimethylpropanediamide
CID 108969446
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665263
ethyl 2-(4-cyanoanilino)-2-(3-methoxy-5-prop-1-enylphenyl)acetate
CID 139927809

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanoanilino)-2-(3-ethenyl-5-methoxyphenyl)butanoic acid?
The IUPAC name of 2-(4-cyanoanilino)-2-(3-ethenyl-5-methoxyphenyl)butanoic acid (CID 54170947) is 2-(4-cyanoanilino)-2-(3-ethenyl-5-methoxyphenyl)butanoic acid.
What is the SMILES notation for 2-(4-cyanoanilino)-2-(3-ethenyl-5-methoxyphenyl)butanoic acid?
The canonical SMILES for 2-(4-cyanoanilino)-2-(3-ethenyl-5-methoxyphenyl)butanoic acid is C=Cc1cc(OC)cc(C(CC)(Nc2ccc(C#N)cc2)C(=O)O)c1.
What is the InChIKey of 2-(4-cyanoanilino)-2-(3-ethenyl-5-methoxyphenyl)butanoic acid?
The InChIKey is OUZMQJSBTJXGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-4-14-10-16(12-18(11-14)25-3)20(5-2,19(23)24)22-17-8-6-15(13-21)7-9-17/h4,6-12,22H,1,5H2,2-3H3,(H,23,24).
What are the key properties of 2-(4-cyanoanilino)-2-(3-ethenyl-5-methoxyphenyl)butanoic acid?
2-(4-cyanoanilino)-2-(3-ethenyl-5-methoxyphenyl)butanoic acid has a molecular weight of 336.39 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanoanilino)-2-(3-ethenyl-5-methoxyphenyl)butanoic acid is sourced from PubChem (CID 54170947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).