3-[3-(4-cyanoanilino)-4-[ethyl(oxan-4-yl)amino]phenyl]-3-methylbutanoic acid

C25H31N3O3 — CID 122586327

IUPAC3-[3-(4-cyanoanilino)-4-[ethyl(oxan-4-yl)amino]phenyl]-3-methylbutanoic acid
SMILESCCN(c1ccc(C(C)(C)CC(=O)O)cc1Nc1ccc(C#N)cc1)C1CCOCC1
InChIInChI=1S/C25H31N3O3/c1-4-28(21-11-13-31-14-12-21)23-10-7-19(25(2,3)16-24(29)30)15-22(23)27-20-8-5-18(17-26)6-9-20/h5-10,15,21,27H,4,11-14,16H2,1-3H3,(H,29,30)
InChIKeyKMFLWPAXIHYBKM-UHFFFAOYSA-N
MW421.54 g/mol
LogP5.06
Rot. Bonds8

About 3-[3-(4-cyanoanilino)-4-[ethyl(oxan-4-yl)amino]phenyl]-3-methylbutanoic acid

3-[3-(4-cyanoanilino)-4-[ethyl(oxan-4-yl)amino]phenyl]-3-methylbutanoic acid (PubChem CID 122586327) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 3-[3-(4-cyanoanilino)-4-[ethyl(oxan-4-yl)amino]phenyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[3-(4-cyanoanilino)-4-[ethyl(oxan-4-yl)amino]phenyl]-3-methylbutanoic acid
PubChem CID122586327
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name3-[3-(4-cyanoanilino)-4-[ethyl(oxan-4-yl)amino]phenyl]-3-methylbutanoic acid
SMILESCCN(c1ccc(C(C)(C)CC(=O)O)cc1Nc1ccc(C#N)cc1)C1CCOCC1
InChIInChI=1S/C25H31N3O3/c1-4-28(21-11-13-31-14-12-21)23-10-7-19(25(2,3)16-24(29)30)15-22(23)27-20-8-5-18(17-26)6-9-20/h5-10,15,21,27H,4,11-14,16H2,1-3H3,(H,29,30)
InChIKeyKMFLWPAXIHYBKM-UHFFFAOYSA-N
XLogP5.06
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-cyanoanilino)-4-[ethyl(oxan-4-yl)amino]phenyl]-3-methylbutanoic acid?
The IUPAC name of 3-[3-(4-cyanoanilino)-4-[ethyl(oxan-4-yl)amino]phenyl]-3-methylbutanoic acid (CID 122586327) is 3-[3-(4-cyanoanilino)-4-[ethyl(oxan-4-yl)amino]phenyl]-3-methylbutanoic acid.
What is the SMILES notation for 3-[3-(4-cyanoanilino)-4-[ethyl(oxan-4-yl)amino]phenyl]-3-methylbutanoic acid?
The canonical SMILES for 3-[3-(4-cyanoanilino)-4-[ethyl(oxan-4-yl)amino]phenyl]-3-methylbutanoic acid is CCN(c1ccc(C(C)(C)CC(=O)O)cc1Nc1ccc(C#N)cc1)C1CCOCC1.
What is the InChIKey of 3-[3-(4-cyanoanilino)-4-[ethyl(oxan-4-yl)amino]phenyl]-3-methylbutanoic acid?
The InChIKey is KMFLWPAXIHYBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-4-28(21-11-13-31-14-12-21)23-10-7-19(25(2,3)16-24(29)30)15-22(23)27-20-8-5-18(17-26)6-9-20/h5-10,15,21,27H,4,11-14,16H2,1-3H3,(H,29,30).
What are the key properties of 3-[3-(4-cyanoanilino)-4-[ethyl(oxan-4-yl)amino]phenyl]-3-methylbutanoic acid?
3-[3-(4-cyanoanilino)-4-[ethyl(oxan-4-yl)amino]phenyl]-3-methylbutanoic acid has a molecular weight of 421.54 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-cyanoanilino)-4-[ethyl(oxan-4-yl)amino]phenyl]-3-methylbutanoic acid is sourced from PubChem (CID 122586327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).