2-[3-(4-cyanoanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid

C26H33N3O3 — CID 130331121

IUPAC2-[3-(4-cyanoanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid
SMILESCCC(C(=O)O)c1ccc(N(CC(C)C)C2CCOCC2)c(Nc2ccc(C#N)cc2)c1
InChIInChI=1S/C26H33N3O3/c1-4-23(26(30)31)20-7-10-25(29(17-18(2)3)22-11-13-32-14-12-22)24(15-20)28-21-8-5-19(16-27)6-9-21/h5-10,15,18,22-23,28H,4,11-14,17H2,1-3H3,(H,30,31)
InChIKeyRFDGPCYZNPRYCD-UHFFFAOYSA-N
MW435.57 g/mol
LogP5.52
Rot. Bonds9

About 2-[3-(4-cyanoanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid

2-[3-(4-cyanoanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid (PubChem CID 130331121) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is 2-[3-(4-cyanoanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid.

Molecular Properties

Compound Name2-[3-(4-cyanoanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid
PubChem CID130331121
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name2-[3-(4-cyanoanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid
SMILESCCC(C(=O)O)c1ccc(N(CC(C)C)C2CCOCC2)c(Nc2ccc(C#N)cc2)c1
InChIInChI=1S/C26H33N3O3/c1-4-23(26(30)31)20-7-10-25(29(17-18(2)3)22-11-13-32-14-12-22)24(15-20)28-21-8-5-19(16-27)6-9-21/h5-10,15,18,22-23,28H,4,11-14,17H2,1-3H3,(H,30,31)
InChIKeyRFDGPCYZNPRYCD-UHFFFAOYSA-N
XLogP5.52
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[2-methylpropyl(oxan-4-yl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid
CID 130331119
3-[3-(4-cyanoanilino)-4-[ethyl(oxan-4-yl)amino]phenyl]-3-methylbutanoic acid
CID 122586327
3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[2-(trifluoromethyl)pyrimidin-5-yl]amino]phenyl]butanoic acid
CID 135153204
(3R)-3-[3-[(2-carbamoylpyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid
CID 135172198
3-[3-(4-cyanoanilino)-4-[(1,1-dioxothian-4-yl)-propylamino]phenyl]pentanoic acid
CID 122587402
3-[3-(4-cyano-2-methylanilino)-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122587203
3-[4-[cyclohexyl(2-methylpropyl)amino]-3-(4-ethoxyanilino)phenyl]pentanoic acid
CID 122586992
1-(4-cyanophenyl)-3-[2-[ethyl(oxan-4-yl)amino]-5-(1-methoxy-4-oxobutan-2-yl)phenyl]urea
CID 145166094
(3S)-3-[4-[ethyl(oxan-4-yl)amino]-3-(4-ethylsulfonylanilino)phenyl]pentanoic acid
CID 122587043
3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 122586861
(3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-(4-ethylsulfonylanilino)phenyl]pentanoic acid
CID 122586750
[1-[3-(4-cyanoanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutyl] formate;1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]propyl formate;[1-[3-(4-ethoxyanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutyl] formate;[1-[4-[2-methylpropyl(oxan-4-yl)amino]-3-(pyrimidin-5-ylamino)phenyl]cyclobutyl] formate
CID 159014026

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-cyanoanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid?
The IUPAC name of 2-[3-(4-cyanoanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid (CID 130331121) is 2-[3-(4-cyanoanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid.
What is the SMILES notation for 2-[3-(4-cyanoanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid?
The canonical SMILES for 2-[3-(4-cyanoanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid is CCC(C(=O)O)c1ccc(N(CC(C)C)C2CCOCC2)c(Nc2ccc(C#N)cc2)c1.
What is the InChIKey of 2-[3-(4-cyanoanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid?
The InChIKey is RFDGPCYZNPRYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-4-23(26(30)31)20-7-10-25(29(17-18(2)3)22-11-13-32-14-12-22)24(15-20)28-21-8-5-19(16-27)6-9-21/h5-10,15,18,22-23,28H,4,11-14,17H2,1-3H3,(H,30,31).
What are the key properties of 2-[3-(4-cyanoanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid?
2-[3-(4-cyanoanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid has a molecular weight of 435.57 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-cyanoanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid is sourced from PubChem (CID 130331121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).