3-[3-(4-cyano-2-methylanilino)-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid

C26H33N3O4 — CID 122587203

IUPAC3-[3-(4-cyano-2-methylanilino)-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
SMILESCCN(c1ccc(C(COC)CC(=O)O)cc1Nc1ccc(C#N)cc1C)C1CCOCC1
InChIInChI=1S/C26H33N3O4/c1-4-29(22-9-11-33-12-10-22)25-8-6-20(21(17-32-3)15-26(30)31)14-24(25)28-23-7-5-19(16-27)13-18(23)2/h5-8,13-14,21-22,28H,4,9-12,15,17H2,1-3H3,(H,30,31)
InChIKeyLPUIMGKVHFGOTO-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.82
Rot. Bonds10

About 3-[3-(4-cyano-2-methylanilino)-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid

3-[3-(4-cyano-2-methylanilino)-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid (PubChem CID 122587203) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is 3-[3-(4-cyano-2-methylanilino)-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid.

Molecular Properties

Compound Name3-[3-(4-cyano-2-methylanilino)-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
PubChem CID122587203
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Name3-[3-(4-cyano-2-methylanilino)-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
SMILESCCN(c1ccc(C(COC)CC(=O)O)cc1Nc1ccc(C#N)cc1C)C1CCOCC1
InChIInChI=1S/C26H33N3O4/c1-4-29(22-9-11-33-12-10-22)25-8-6-20(21(17-32-3)15-26(30)31)14-24(25)28-23-7-5-19(16-27)13-18(23)2/h5-8,13-14,21-22,28H,4,9-12,15,17H2,1-3H3,(H,30,31)
InChIKeyLPUIMGKVHFGOTO-UHFFFAOYSA-N
XLogP4.82
TPSA94.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[ethyl(oxan-4-yl)amino]-3-(4-methylanilino)phenyl]-4-methoxybutanoic acid
CID 122586670
(3S)-3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122586072
(3S)-3-[3-[(5-chloropyrimidin-2-yl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122586029
(3S)-3-[3-[4-cyano-3-(2,2,2-trifluoroethoxy)anilino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122587356
(3R)-3-[3-[(2,4-dichlorophenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122587645
3-[3-(4-chloroanilino)-4-[2-methoxyethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122586351
1-(4-cyanophenyl)-3-[2-[ethyl(oxan-4-yl)amino]-5-(1-methoxy-4-oxobutan-2-yl)phenyl]urea
CID 145166094
3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 122586861
(3S)-3-[4-[ethyl(oxan-4-yl)amino]-3-(4-ethylsulfonylanilino)phenyl]pentanoic acid
CID 122587043
(3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-(4-ethylsulfonylanilino)phenyl]pentanoic acid
CID 122586750
(3S)-4-methoxy-3-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]butanoic acid
CID 122587422
(3S)-3-[3-amino-4-[oxan-4-yl(propyl)amino]phenyl]-4-methoxybutanoic acid
CID 122587029

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-cyano-2-methylanilino)-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid?
The IUPAC name of 3-[3-(4-cyano-2-methylanilino)-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid (CID 122587203) is 3-[3-(4-cyano-2-methylanilino)-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid.
What is the SMILES notation for 3-[3-(4-cyano-2-methylanilino)-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid?
The canonical SMILES for 3-[3-(4-cyano-2-methylanilino)-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid is CCN(c1ccc(C(COC)CC(=O)O)cc1Nc1ccc(C#N)cc1C)C1CCOCC1.
What is the InChIKey of 3-[3-(4-cyano-2-methylanilino)-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid?
The InChIKey is LPUIMGKVHFGOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-4-29(22-9-11-33-12-10-22)25-8-6-20(21(17-32-3)15-26(30)31)14-24(25)28-23-7-5-19(16-27)13-18(23)2/h5-8,13-14,21-22,28H,4,9-12,15,17H2,1-3H3,(H,30,31).
What are the key properties of 3-[3-(4-cyano-2-methylanilino)-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid?
3-[3-(4-cyano-2-methylanilino)-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid has a molecular weight of 451.57 g/mol, XLogP of 4.82, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-cyano-2-methylanilino)-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid is sourced from PubChem (CID 122587203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).