2-(4-cyanoanilino)-2-[3-[4-(dimethylamino)phenyl]-5-methylphenyl]butanoic acid

C26H27N3O2 — CID 91403826

IUPAC2-(4-cyanoanilino)-2-[3-[4-(dimethylamino)phenyl]-5-methylphenyl]butanoic acid
SMILESCCC(Nc1ccc(C#N)cc1)(C(=O)O)c1cc(C)cc(-c2ccc(N(C)C)cc2)c1
InChIInChI=1S/C26H27N3O2/c1-5-26(25(30)31,28-23-10-6-19(17-27)7-11-23)22-15-18(2)14-21(16-22)20-8-12-24(13-9-20)29(3)4/h6-16,28H,5H2,1-4H3,(H,30,31)
InChIKeyNLNPXPVTQDZZOG-UHFFFAOYSA-N
MW413.52 g/mol
LogP5.40
Rot. Bonds7

About 2-(4-cyanoanilino)-2-[3-[4-(dimethylamino)phenyl]-5-methylphenyl]butanoic acid

2-(4-cyanoanilino)-2-[3-[4-(dimethylamino)phenyl]-5-methylphenyl]butanoic acid (PubChem CID 91403826) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-(4-cyanoanilino)-2-[3-[4-(dimethylamino)phenyl]-5-methylphenyl]butanoic acid.

Molecular Properties

Compound Name2-(4-cyanoanilino)-2-[3-[4-(dimethylamino)phenyl]-5-methylphenyl]butanoic acid
PubChem CID91403826
Molecular FormulaC26H27N3O2
Molecular Weight413.52 g/mol
Exact Mass413.21
IUPAC Name2-(4-cyanoanilino)-2-[3-[4-(dimethylamino)phenyl]-5-methylphenyl]butanoic acid
SMILESCCC(Nc1ccc(C#N)cc1)(C(=O)O)c1cc(C)cc(-c2ccc(N(C)C)cc2)c1
InChIInChI=1S/C26H27N3O2/c1-5-26(25(30)31,28-23-10-6-19(17-27)7-11-23)22-15-18(2)14-21(16-22)20-8-12-24(13-9-20)29(3)4/h6-16,28H,5H2,1-4H3,(H,30,31)
InChIKeyNLNPXPVTQDZZOG-UHFFFAOYSA-N
XLogP5.40
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-cyanoanilino)-2-[3-(cyclopentylamino)-5-methylphenyl]butanoic acid
CID 54044853
2-(4-cyanoanilino)-2-(3-ethenyl-5-methoxyphenyl)butanoic acid
CID 54170947
2-(4-cyanoanilino)-2-[3-ethoxy-5-(1H-imidazol-2-yl)phenyl]butanoic acid
CID 54185838
2-(4-cyanoanilino)-2-(3-methoxy-5-prop-1-enylphenyl)butanoic acid
CID 57008301
2-(4-cyanoanilino)-2-(3-ethyl-4-propan-2-yloxyphenyl)butanoic acid
CID 54119179
2-(4-cyanoanilino)-2-[3-ethyl-5-(oxan-4-ylamino)phenyl]butanoic acid
CID 54291630
2-(4-cyanoanilino)-2-(3-ethylsulfanyl-4-propan-2-yloxyphenyl)butanoic acid
CID 54006477
2-[4-(dimethylamino)anilino]-2-methylpropanoic acid
CID 82127908
ethyl (7S)-7-[4-(4-cyanophenyl)phenyl]-7-[4-(dimethylamino)phenyl]heptanoate
CID 142680480
2-[[2-(4-cyanoanilino)-2-oxoethyl]-methylamino]-2-methylpropanoic acid
CID 62822509
2-(4-cyano-N-methylanilino)-2-methylpropanoic acid
CID 62819086
ethyl 5-(4-cyanophenyl)-1-[4-(dimethylamino)phenyl]pyrazole-3-carboxylate;ethyl 5-(4-cyanophenyl)-1-(4-iodophenyl)pyrazole-3-carboxylate
CID 162257640

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanoanilino)-2-[3-[4-(dimethylamino)phenyl]-5-methylphenyl]butanoic acid?
The IUPAC name of 2-(4-cyanoanilino)-2-[3-[4-(dimethylamino)phenyl]-5-methylphenyl]butanoic acid (CID 91403826) is 2-(4-cyanoanilino)-2-[3-[4-(dimethylamino)phenyl]-5-methylphenyl]butanoic acid.
What is the SMILES notation for 2-(4-cyanoanilino)-2-[3-[4-(dimethylamino)phenyl]-5-methylphenyl]butanoic acid?
The canonical SMILES for 2-(4-cyanoanilino)-2-[3-[4-(dimethylamino)phenyl]-5-methylphenyl]butanoic acid is CCC(Nc1ccc(C#N)cc1)(C(=O)O)c1cc(C)cc(-c2ccc(N(C)C)cc2)c1.
What is the InChIKey of 2-(4-cyanoanilino)-2-[3-[4-(dimethylamino)phenyl]-5-methylphenyl]butanoic acid?
The InChIKey is NLNPXPVTQDZZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2/c1-5-26(25(30)31,28-23-10-6-19(17-27)7-11-23)22-15-18(2)14-21(16-22)20-8-12-24(13-9-20)29(3)4/h6-16,28H,5H2,1-4H3,(H,30,31).
What are the key properties of 2-(4-cyanoanilino)-2-[3-[4-(dimethylamino)phenyl]-5-methylphenyl]butanoic acid?
2-(4-cyanoanilino)-2-[3-[4-(dimethylamino)phenyl]-5-methylphenyl]butanoic acid has a molecular weight of 413.52 g/mol, XLogP of 5.40, 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-[4-(dimethylamino)phenyl]-5-methylphenyl]butanoic acid is sourced from PubChem (CID 91403826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).