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

C23H27N3O2 — CID 54044853

IUPAC2-(4-cyanoanilino)-2-[3-(cyclopentylamino)-5-methylphenyl]butanoic acid
SMILESCCC(Nc1ccc(C#N)cc1)(C(=O)O)c1cc(C)cc(NC2CCCC2)c1
InChIInChI=1S/C23H27N3O2/c1-3-23(22(27)28,26-20-10-8-17(15-24)9-11-20)18-12-16(2)13-21(14-18)25-19-6-4-5-7-19/h8-14,19,25-26H,3-7H2,1-2H3,(H,27,28)
InChIKeyLOVNVOMOUXINJM-UHFFFAOYSA-N
MW377.49 g/mol
LogP5.02
Rot. Bonds7

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

2-(4-cyanoanilino)-2-[3-(cyclopentylamino)-5-methylphenyl]butanoic acid (PubChem CID 54044853) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 2-(4-cyanoanilino)-2-[3-(cyclopentylamino)-5-methylphenyl]butanoic acid.

Molecular Properties

Compound Name2-(4-cyanoanilino)-2-[3-(cyclopentylamino)-5-methylphenyl]butanoic acid
PubChem CID54044853
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name2-(4-cyanoanilino)-2-[3-(cyclopentylamino)-5-methylphenyl]butanoic acid
SMILESCCC(Nc1ccc(C#N)cc1)(C(=O)O)c1cc(C)cc(NC2CCCC2)c1
InChIInChI=1S/C23H27N3O2/c1-3-23(22(27)28,26-20-10-8-17(15-24)9-11-20)18-12-16(2)13-21(14-18)25-19-6-4-5-7-19/h8-14,19,25-26H,3-7H2,1-2H3,(H,27,28)
InChIKeyLOVNVOMOUXINJM-UHFFFAOYSA-N
XLogP5.02
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.49
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-cyanoanilino)-2-[3-ethyl-5-(oxan-4-ylamino)phenyl]butanoic acid
CID 54291630
2-(4-cyanoanilino)-2-[3-[4-(dimethylamino)phenyl]-5-methylphenyl]butanoic acid
CID 91403826
2-(4-cyanoanilino)-2-(3-ethenyl-5-methoxyphenyl)butanoic acid
CID 54170947
2-(4-cyanoanilino)-2-(3-methoxy-5-prop-1-enylphenyl)butanoic acid
CID 57008301
2-(4-cyanoanilino)-2-(3-ethylsulfanyl-4-propan-2-yloxyphenyl)butanoic acid
CID 54006477
2-(4-cyanoanilino)-2-(3-ethyl-4-propan-2-yloxyphenyl)butanoic acid
CID 54119179
2-(4-cyanoanilino)-2-[3-ethoxy-5-(1H-imidazol-2-yl)phenyl]butanoic acid
CID 54185838
2-(cyclohexylamino)-2-(4-methylphenyl)butanoic acid
CID 60998424
2-(4-cyanophenyl)-2-cyclopentylpropanoic acid
CID 91032334
4-(4-cyanoanilino)piperidine-1-carboxylic acid
CID 69182626
2-(cyclohexylamino)-2-phenylbutanoic acid
CID 60997703
2-(4-bromophenyl)-2-(cyclohexylamino)butanoic acid
CID 60998177

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanoanilino)-2-[3-(cyclopentylamino)-5-methylphenyl]butanoic acid?
The IUPAC name of 2-(4-cyanoanilino)-2-[3-(cyclopentylamino)-5-methylphenyl]butanoic acid (CID 54044853) is 2-(4-cyanoanilino)-2-[3-(cyclopentylamino)-5-methylphenyl]butanoic acid.
What is the SMILES notation for 2-(4-cyanoanilino)-2-[3-(cyclopentylamino)-5-methylphenyl]butanoic acid?
The canonical SMILES for 2-(4-cyanoanilino)-2-[3-(cyclopentylamino)-5-methylphenyl]butanoic acid is CCC(Nc1ccc(C#N)cc1)(C(=O)O)c1cc(C)cc(NC2CCCC2)c1.
What is the InChIKey of 2-(4-cyanoanilino)-2-[3-(cyclopentylamino)-5-methylphenyl]butanoic acid?
The InChIKey is LOVNVOMOUXINJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-3-23(22(27)28,26-20-10-8-17(15-24)9-11-20)18-12-16(2)13-21(14-18)25-19-6-4-5-7-19/h8-14,19,25-26H,3-7H2,1-2H3,(H,27,28).
What are the key properties of 2-(4-cyanoanilino)-2-[3-(cyclopentylamino)-5-methylphenyl]butanoic acid?
2-(4-cyanoanilino)-2-[3-(cyclopentylamino)-5-methylphenyl]butanoic acid has a molecular weight of 377.49 g/mol, XLogP of 5.02, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanoanilino)-2-[3-(cyclopentylamino)-5-methylphenyl]butanoic acid is sourced from PubChem (CID 54044853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).