4-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoate

C21H24NO5- — CID 9151455

IUPAC4-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoate
SMILESCCOc1cc(CNC(=O)CCC(=O)[O-])ccc1OCc1ccc(C)cc1
InChIInChI=1S/C21H25NO5/c1-3-26-19-12-17(13-22-20(23)10-11-21(24)25)8-9-18(19)27-14-16-6-4-15(2)5-7-16/h4-9,12H,3,10-11,13-14H2,1-2H3,(H,22,23)(H,24,25)/p-1
InChIKeyYSAFTQYPYJGEBM-UHFFFAOYSA-M
MW370.43 g/mol
LogP2.12
Rot. Bonds10

About 4-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoate

4-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoate (PubChem CID 9151455) has the molecular formula C21H24NO5- and a molecular weight of 370.43 g/mol. Its IUPAC name is 4-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoate.

Molecular Properties

Compound Name4-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoate
PubChem CID9151455
Molecular FormulaC21H24NO5-
Molecular Weight370.43 g/mol
Exact Mass370.17
IUPAC Name4-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoate
SMILESCCOc1cc(CNC(=O)CCC(=O)[O-])ccc1OCc1ccc(C)cc1
InChIInChI=1S/C21H25NO5/c1-3-26-19-12-17(13-22-20(23)10-11-21(24)25)8-9-18(19)27-14-16-6-4-15(2)5-7-16/h4-9,12H,3,10-11,13-14H2,1-2H3,(H,22,23)(H,24,25)/p-1
InChIKeyYSAFTQYPYJGEBM-UHFFFAOYSA-M
XLogP2.12
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid
CID 9151456
4-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid
CID 20991295
4-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-4-oxobutanoate
CID 9151302
1-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-methylmethanamine;hydrochloride
CID 6471417
3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]propanoic acid
CID 9149869
2-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]acetic acid
CID 7139432
N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfanylpropanamide
CID 86950662
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]butanamide
CID 27865842
N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-1-amine
CID 17054951
2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 17054960
(2S)-2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 29186799
2-cyano-N-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methyl]acetamide
CID 20989951

Frequently Asked Questions

What is the IUPAC name of 4-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoate?
The IUPAC name of 4-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoate (CID 9151455) is 4-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoate.
What is the SMILES notation for 4-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoate?
The canonical SMILES for 4-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoate is CCOc1cc(CNC(=O)CCC(=O)[O-])ccc1OCc1ccc(C)cc1.
What is the InChIKey of 4-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoate?
The InChIKey is YSAFTQYPYJGEBM-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H25NO5/c1-3-26-19-12-17(13-22-20(23)10-11-21(24)25)8-9-18(19)27-14-16-6-4-15(2)5-7-16/h4-9,12H,3,10-11,13-14H2,1-2H3,(H,22,23)(H,24,25)/p-1.
What are the key properties of 4-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoate?
4-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoate has a molecular weight of 370.43 g/mol, XLogP of 2.12, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoate is sourced from PubChem (CID 9151455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).