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

C20H23NO5 — CID 20987225

IUPAC4-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid
SMILESCOc1cc(CNC(=O)CCC(=O)O)ccc1OCc1cccc(C)c1
InChIInChI=1S/C20H23NO5/c1-14-4-3-5-16(10-14)13-26-17-7-6-15(11-18(17)25-2)12-21-19(22)8-9-20(23)24/h3-7,10-11H,8-9,12-13H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyPBNMPIQTWUTYQQ-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.06
Rot. Bonds9

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

4-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid (PubChem CID 20987225) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is 4-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid
PubChem CID20987225
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name4-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid
SMILESCOc1cc(CNC(=O)CCC(=O)O)ccc1OCc1cccc(C)c1
InChIInChI=1S/C20H23NO5/c1-14-4-3-5-16(10-14)13-26-17-7-6-15(11-18(17)25-2)12-21-19(22)8-9-20(23)24/h3-7,10-11H,8-9,12-13H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyPBNMPIQTWUTYQQ-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-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid
CID 20991295
4-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylamino]-4-oxobutanoic acid
CID 22680860
4-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-4-oxobutanoate
CID 9151302
4-[[2-[(3-methylphenyl)methoxy]naphthalen-1-yl]methylamino]-4-oxobutanoic acid
CID 20986156
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]butanamide
CID 27865842
4-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid
CID 9151456
4-[[4-methoxy-3-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid
CID 22686463
4-[[4-methoxy-3-(naphthalen-1-ylmethoxy)phenyl]methylamino]-4-oxobutanoic acid
CID 20989299
1-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-N-methylmethanamine;hydrochloride
CID 17293869
N-[(3,4-dimethoxyphenyl)methyl]-2-[(3-methylphenyl)methylamino]acetamide
CID 108996749
4-amino-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]pentanamide
CID 120559289
4-[[3-(methoxymethyl)phenyl]methylamino]-4-oxobutanoic acid
CID 54896358

Frequently Asked Questions

What is the IUPAC name of 4-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid (CID 20987225) is 4-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid is COc1cc(CNC(=O)CCC(=O)O)ccc1OCc1cccc(C)c1.
What is the InChIKey of 4-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid?
The InChIKey is PBNMPIQTWUTYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5/c1-14-4-3-5-16(10-14)13-26-17-7-6-15(11-18(17)25-2)12-21-19(22)8-9-20(23)24/h3-7,10-11H,8-9,12-13H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 4-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid?
4-[[3-methoxy-4-[(3-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-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 20987225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).