4-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-4-oxobutanoate

C19H20NO5- — CID 9151302

IUPAC4-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-4-oxobutanoate
SMILESCOc1cc(CNC(=O)CCC(=O)[O-])ccc1OCc1ccccc1
InChIInChI=1S/C19H21NO5/c1-24-17-11-15(12-20-18(21)9-10-19(22)23)7-8-16(17)25-13-14-5-3-2-4-6-14/h2-8,11H,9-10,12-13H2,1H3,(H,20,21)(H,22,23)/p-1
InChIKeyOTTXIPAXFBGNLK-UHFFFAOYSA-M
MW342.37 g/mol
LogP1.42
Rot. Bonds9

About 4-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-4-oxobutanoate

4-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-4-oxobutanoate (PubChem CID 9151302) has the molecular formula C19H20NO5- and a molecular weight of 342.37 g/mol. Its IUPAC name is 4-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-4-oxobutanoate.

Molecular Properties

Compound Name4-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-4-oxobutanoate
PubChem CID9151302
Molecular FormulaC19H20NO5-
Molecular Weight342.37 g/mol
Exact Mass342.13
IUPAC Name4-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-4-oxobutanoate
SMILESCOc1cc(CNC(=O)CCC(=O)[O-])ccc1OCc1ccccc1
InChIInChI=1S/C19H21NO5/c1-24-17-11-15(12-20-18(21)9-10-19(22)23)7-8-16(17)25-13-14-5-3-2-4-6-14/h2-8,11H,9-10,12-13H2,1H3,(H,20,21)(H,22,23)/p-1
InChIKeyOTTXIPAXFBGNLK-UHFFFAOYSA-M
XLogP1.42
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]butanamide
CID 27865842
4-amino-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]pentanamide
CID 120559289
2-(4-methoxyphenyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]acetamide
CID 27865855
4-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid
CID 20987225
2-(diethylamino)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]acetamide
CID 86908679
4-[[4-[3-(dimethylazaniumyl)propoxy]-3-methoxyphenyl]methylamino]-4-oxobutanoate
CID 42308252
2-(4-ethoxyphenyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]acetamide
CID 27865748
4-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoate
CID 9151455
N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
CID 803893
4-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylamino]-4-oxobutanoic acid
CID 22680860
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]cyclopropanecarboxamide
CID 9325326
[2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-2-oxoethyl] 3-methylbut-2-enoate
CID 9290919

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-4-oxobutanoate?
The IUPAC name of 4-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-4-oxobutanoate (CID 9151302) is 4-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-4-oxobutanoate.
What is the SMILES notation for 4-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-4-oxobutanoate?
The canonical SMILES for 4-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-4-oxobutanoate is COc1cc(CNC(=O)CCC(=O)[O-])ccc1OCc1ccccc1.
What is the InChIKey of 4-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-4-oxobutanoate?
The InChIKey is OTTXIPAXFBGNLK-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H21NO5/c1-24-17-11-15(12-20-18(21)9-10-19(22)23)7-8-16(17)25-13-14-5-3-2-4-6-14/h2-8,11H,9-10,12-13H2,1H3,(H,20,21)(H,22,23)/p-1.
What are the key properties of 4-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-4-oxobutanoate?
4-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-4-oxobutanoate has a molecular weight of 342.37 g/mol, XLogP of 1.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-4-oxobutanoate is sourced from PubChem (CID 9151302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).