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

C25H34N2O4 — CID 122586670

IUPAC3-[4-[ethyl(oxan-4-yl)amino]-3-(4-methylanilino)phenyl]-4-methoxybutanoic acid
SMILESCCN(c1ccc(C(COC)CC(=O)O)cc1Nc1ccc(C)cc1)C1CCOCC1
InChIInChI=1S/C25H34N2O4/c1-4-27(22-11-13-31-14-12-22)24-10-7-19(20(17-30-3)16-25(28)29)15-23(24)26-21-8-5-18(2)6-9-21/h5-10,15,20,22,26H,4,11-14,16-17H2,1-3H3,(H,28,29)
InChIKeyUTPZERBSTWZUQW-UHFFFAOYSA-N
MW426.56 g/mol
LogP4.95
Rot. Bonds10

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

3-[4-[ethyl(oxan-4-yl)amino]-3-(4-methylanilino)phenyl]-4-methoxybutanoic acid (PubChem CID 122586670) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is 3-[4-[ethyl(oxan-4-yl)amino]-3-(4-methylanilino)phenyl]-4-methoxybutanoic acid.

Molecular Properties

Compound Name3-[4-[ethyl(oxan-4-yl)amino]-3-(4-methylanilino)phenyl]-4-methoxybutanoic acid
PubChem CID122586670
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC Name3-[4-[ethyl(oxan-4-yl)amino]-3-(4-methylanilino)phenyl]-4-methoxybutanoic acid
SMILESCCN(c1ccc(C(COC)CC(=O)O)cc1Nc1ccc(C)cc1)C1CCOCC1
InChIInChI=1S/C25H34N2O4/c1-4-27(22-11-13-31-14-12-22)24-10-7-19(20(17-30-3)16-25(28)29)15-23(24)26-21-8-5-18(2)6-9-21/h5-10,15,20,22,26H,4,11-14,16-17H2,1-3H3,(H,28,29)
InChIKeyUTPZERBSTWZUQW-UHFFFAOYSA-N
XLogP4.95
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[4-[ethyl(oxan-4-yl)amino]-3-(4-methylanilino)phenyl]-4-methoxybutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122586072
3-[3-(4-chloroanilino)-4-[2-methoxyethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122586351
3-[3-(4-cyano-2-methylanilino)-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122587203
(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
(3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-(4-ethylsulfonylanilino)phenyl]pentanoic acid
CID 122586750
(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
(3S)-4-methoxy-3-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]butanoic acid
CID 122587422
(3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 122587093
(3S)-3-[3-[[6-(dimethylamino)-3-pyridinyl]amino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid
CID 122586554

Frequently Asked Questions

What is the IUPAC name of 3-[4-[ethyl(oxan-4-yl)amino]-3-(4-methylanilino)phenyl]-4-methoxybutanoic acid?
The IUPAC name of 3-[4-[ethyl(oxan-4-yl)amino]-3-(4-methylanilino)phenyl]-4-methoxybutanoic acid (CID 122586670) is 3-[4-[ethyl(oxan-4-yl)amino]-3-(4-methylanilino)phenyl]-4-methoxybutanoic acid.
What is the SMILES notation for 3-[4-[ethyl(oxan-4-yl)amino]-3-(4-methylanilino)phenyl]-4-methoxybutanoic acid?
The canonical SMILES for 3-[4-[ethyl(oxan-4-yl)amino]-3-(4-methylanilino)phenyl]-4-methoxybutanoic acid is CCN(c1ccc(C(COC)CC(=O)O)cc1Nc1ccc(C)cc1)C1CCOCC1.
What is the InChIKey of 3-[4-[ethyl(oxan-4-yl)amino]-3-(4-methylanilino)phenyl]-4-methoxybutanoic acid?
The InChIKey is UTPZERBSTWZUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-4-27(22-11-13-31-14-12-22)24-10-7-19(20(17-30-3)16-25(28)29)15-23(24)26-21-8-5-18(2)6-9-21/h5-10,15,20,22,26H,4,11-14,16-17H2,1-3H3,(H,28,29).
What are the key properties of 3-[4-[ethyl(oxan-4-yl)amino]-3-(4-methylanilino)phenyl]-4-methoxybutanoic acid?
3-[4-[ethyl(oxan-4-yl)amino]-3-(4-methylanilino)phenyl]-4-methoxybutanoic acid has a molecular weight of 426.56 g/mol, XLogP of 4.95, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[ethyl(oxan-4-yl)amino]-3-(4-methylanilino)phenyl]-4-methoxybutanoic acid is sourced from PubChem (CID 122586670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).