4-[[4-methoxy-3-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid

C20H23NO5 — CID 22686463

IUPAC4-[[4-methoxy-3-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid
SMILESCOc1ccc(CNC(=O)CCC(=O)O)cc1OCc1ccccc1C
InChIInChI=1S/C20H23NO5/c1-14-5-3-4-6-16(14)13-26-18-11-15(7-8-17(18)25-2)12-21-19(22)9-10-20(23)24/h3-8,11H,9-10,12-13H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyQQQNSJXPQPCDQR-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.06
Rot. Bonds9

About 4-[[4-methoxy-3-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid

4-[[4-methoxy-3-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid (PubChem CID 22686463) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is 4-[[4-methoxy-3-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[4-methoxy-3-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid
PubChem CID22686463
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name4-[[4-methoxy-3-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid
SMILESCOc1ccc(CNC(=O)CCC(=O)O)cc1OCc1ccccc1C
InChIInChI=1S/C20H23NO5/c1-14-5-3-4-6-16(14)13-26-18-11-15(7-8-17(18)25-2)12-21-19(22)9-10-20(23)24/h3-8,11H,9-10,12-13H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyQQQNSJXPQPCDQR-UHFFFAOYSA-N
XLogP3.06
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-methoxy-3-(naphthalen-1-ylmethoxy)phenyl]methylamino]-4-oxobutanoic acid
CID 20989299
4-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylamino]-4-oxobutanoic acid
CID 22680860
4-[[3-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid
CID 20989058
N-[(3,4-dimethoxyphenyl)methyl]-3-(2-methylphenyl)propanamide
CID 110755878
4-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid
CID 20987225
4-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-4-oxobutanoate
CID 9151302
4-[2-[2-[(2-methylphenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid
CID 20991369
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]butanamide
CID 27865842
4-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid
CID 9151456
4-[[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride
CID 17294229
N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
CID 803893
N-[(4-butoxy-3-methoxyphenyl)methyl]-2-(2-methylphenyl)acetamide
CID 39971234

Frequently Asked Questions

What is the IUPAC name of 4-[[4-methoxy-3-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[[4-methoxy-3-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid (CID 22686463) is 4-[[4-methoxy-3-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[4-methoxy-3-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[4-methoxy-3-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid is COc1ccc(CNC(=O)CCC(=O)O)cc1OCc1ccccc1C.
What is the InChIKey of 4-[[4-methoxy-3-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid?
The InChIKey is QQQNSJXPQPCDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5/c1-14-5-3-4-6-16(14)13-26-18-11-15(7-8-17(18)25-2)12-21-19(22)9-10-20(23)24/h3-8,11H,9-10,12-13H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 4-[[4-methoxy-3-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid?
4-[[4-methoxy-3-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid has a molecular weight of 357.41 g/mol, XLogP of 3.06, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-methoxy-3-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 22686463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).