4-[2-[2-[(2-methylphenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid

C20H23NO4 — CID 20991369

IUPAC4-[2-[2-[(2-methylphenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid
SMILESCc1ccccc1COc1ccccc1CCNC(=O)CCC(=O)O
InChIInChI=1S/C20H23NO4/c1-15-6-2-3-8-17(15)14-25-18-9-5-4-7-16(18)12-13-21-19(22)10-11-20(23)24/h2-9H,10-14H2,1H3,(H,21,22)(H,23,24)
InChIKeyNUANTCGJCACDIE-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.10
Rot. Bonds9

About 4-[2-[2-[(2-methylphenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid

4-[2-[2-[(2-methylphenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid (PubChem CID 20991369) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 4-[2-[2-[(2-methylphenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[2-[(2-methylphenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid
PubChem CID20991369
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name4-[2-[2-[(2-methylphenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid
SMILESCc1ccccc1COc1ccccc1CCNC(=O)CCC(=O)O
InChIInChI=1S/C20H23NO4/c1-15-6-2-3-8-17(15)14-25-18-9-5-4-7-16(18)12-13-21-19(22)10-11-20(23)24/h2-9H,10-14H2,1H3,(H,21,22)(H,23,24)
InChIKeyNUANTCGJCACDIE-UHFFFAOYSA-N
XLogP3.10
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid
CID 20987534
4-oxo-4-[2-[2-(3-phenylpropoxy)phenyl]ethylamino]butanoic acid
CID 20987384
5-[2-(2-methylphenyl)ethylamino]-5-oxopentanoic acid
CID 78911171
4-[[4-methoxy-3-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid
CID 22686463
4-[2-[2-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]ethylamino]-4-oxobutanoic acid
CID 22681232
3-[3-(2-ethoxyphenyl)propanoylamino]propanoic acid
CID 43170647
N-[2-(2-methylphenyl)ethyl]-3-sulfanylpropanamide
CID 107032245
3-[2-[2-(2-methylphenoxy)ethoxy]phenyl]propanoic acid
CID 22683637
4-[2-[5-chloro-2-[(3-methylphenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid
CID 20985430
4-[[3-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid
CID 20989058
N-[2-(2-methylphenyl)ethyl]-5-phenylpentanamide
CID 118398399
4-[2-[3,4-bis(phenylmethoxy)phenyl]ethylamino]-4-oxobutanoic acid;methanol
CID 164862986

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[(2-methylphenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[2-[(2-methylphenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid (CID 20991369) is 4-[2-[2-[(2-methylphenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[2-[(2-methylphenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[2-[(2-methylphenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid is Cc1ccccc1COc1ccccc1CCNC(=O)CCC(=O)O.
What is the InChIKey of 4-[2-[2-[(2-methylphenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid?
The InChIKey is NUANTCGJCACDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-15-6-2-3-8-17(15)14-25-18-9-5-4-7-16(18)12-13-21-19(22)10-11-20(23)24/h2-9H,10-14H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 4-[2-[2-[(2-methylphenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid?
4-[2-[2-[(2-methylphenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid has a molecular weight of 341.41 g/mol, XLogP of 3.10, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[(2-methylphenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 20991369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).