ethyl 3-amino-3-[4-[2-[3-(3,4-dimethylphenyl)propylamino]-2-oxoethyl]-2-methoxyphenoxy]propanoate

C25H34N2O5 — CID 69330570

IUPACethyl 3-amino-3-[4-[2-[3-(3,4-dimethylphenyl)propylamino]-2-oxoethyl]-2-methoxyphenoxy]propanoate
SMILESCCOC(=O)CC(N)Oc1ccc(CC(=O)NCCCc2ccc(C)c(C)c2)cc1OC
InChIInChI=1S/C25H34N2O5/c1-5-31-25(29)16-23(26)32-21-11-10-20(14-22(21)30-4)15-24(28)27-12-6-7-19-9-8-17(2)18(3)13-19/h8-11,13-14,23H,5-7,12,15-16,26H2,1-4H3,(H,27,28)
InChIKeyPJEHNNLCJHJTOY-UHFFFAOYSA-N
MW442.56 g/mol
LogP3.22
Rot. Bonds12

About ethyl 3-amino-3-[4-[2-[3-(3,4-dimethylphenyl)propylamino]-2-oxoethyl]-2-methoxyphenoxy]propanoate

ethyl 3-amino-3-[4-[2-[3-(3,4-dimethylphenyl)propylamino]-2-oxoethyl]-2-methoxyphenoxy]propanoate (PubChem CID 69330570) has the molecular formula C25H34N2O5 and a molecular weight of 442.56 g/mol. Its IUPAC name is ethyl 3-amino-3-[4-[2-[3-(3,4-dimethylphenyl)propylamino]-2-oxoethyl]-2-methoxyphenoxy]propanoate.

Molecular Properties

Compound Nameethyl 3-amino-3-[4-[2-[3-(3,4-dimethylphenyl)propylamino]-2-oxoethyl]-2-methoxyphenoxy]propanoate
PubChem CID69330570
Molecular FormulaC25H34N2O5
Molecular Weight442.56 g/mol
Exact Mass442.25
IUPAC Nameethyl 3-amino-3-[4-[2-[3-(3,4-dimethylphenyl)propylamino]-2-oxoethyl]-2-methoxyphenoxy]propanoate
SMILESCCOC(=O)CC(N)Oc1ccc(CC(=O)NCCCc2ccc(C)c(C)c2)cc1OC
InChIInChI=1S/C25H34N2O5/c1-5-31-25(29)16-23(26)32-21-11-10-20(14-22(21)30-4)15-24(28)27-12-6-7-19-9-8-17(2)18(3)13-19/h8-11,13-14,23H,5-7,12,15-16,26H2,1-4H3,(H,27,28)
InChIKeyPJEHNNLCJHJTOY-UHFFFAOYSA-N
XLogP3.22
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3,4-dimethylphenyl)propyl]-2-(4-ethoxy-3-methoxyphenyl)acetamide
CID 143080123
N-[3-(3,4-dimethoxyphenyl)propyl]-2-(2,4-dimethylphenyl)acetamide
CID 100514824
N-[3-(3,4-dimethylphenyl)propyl]-2-(4-formamido-3-methoxyphenyl)acetamide;ethane
CID 22909771
2-(3-bromophenyl)-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide
CID 99609358
2-[3-amino-4-(2-aminoethoxy)phenyl]-N-[3-(3,4-dimethylphenyl)propyl]acetamide
CID 19797599
N-[3-(2-chlorophenyl)propyl]-2-(4-methoxy-3-methylphenyl)acetamide
CID 100717544
2-(3,4-dimethoxyphenyl)-N-[4-(4-methoxyphenyl)butyl]acetamide
CID 110288813
N-[3-(3,4-dimethoxyphenyl)propyl]-2-(methylamino)acetamide
CID 119754650
ethyl (3R)-3-amino-5-(3,4-dimethoxyphenyl)pentanoate
CID 23533716
ethyl 5-(3,4-dimethoxyphenyl)pentanoate
CID 15833333
2-(3,4-dimethoxyphenyl)-N-[3-(methylamino)propyl]acetamide
CID 43600817
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide
CID 60835659

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-3-[4-[2-[3-(3,4-dimethylphenyl)propylamino]-2-oxoethyl]-2-methoxyphenoxy]propanoate?
The IUPAC name of ethyl 3-amino-3-[4-[2-[3-(3,4-dimethylphenyl)propylamino]-2-oxoethyl]-2-methoxyphenoxy]propanoate (CID 69330570) is ethyl 3-amino-3-[4-[2-[3-(3,4-dimethylphenyl)propylamino]-2-oxoethyl]-2-methoxyphenoxy]propanoate.
What is the SMILES notation for ethyl 3-amino-3-[4-[2-[3-(3,4-dimethylphenyl)propylamino]-2-oxoethyl]-2-methoxyphenoxy]propanoate?
The canonical SMILES for ethyl 3-amino-3-[4-[2-[3-(3,4-dimethylphenyl)propylamino]-2-oxoethyl]-2-methoxyphenoxy]propanoate is CCOC(=O)CC(N)Oc1ccc(CC(=O)NCCCc2ccc(C)c(C)c2)cc1OC.
What is the InChIKey of ethyl 3-amino-3-[4-[2-[3-(3,4-dimethylphenyl)propylamino]-2-oxoethyl]-2-methoxyphenoxy]propanoate?
The InChIKey is PJEHNNLCJHJTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O5/c1-5-31-25(29)16-23(26)32-21-11-10-20(14-22(21)30-4)15-24(28)27-12-6-7-19-9-8-17(2)18(3)13-19/h8-11,13-14,23H,5-7,12,15-16,26H2,1-4H3,(H,27,28).
What are the key properties of ethyl 3-amino-3-[4-[2-[3-(3,4-dimethylphenyl)propylamino]-2-oxoethyl]-2-methoxyphenoxy]propanoate?
ethyl 3-amino-3-[4-[2-[3-(3,4-dimethylphenyl)propylamino]-2-oxoethyl]-2-methoxyphenoxy]propanoate has a molecular weight of 442.56 g/mol, XLogP of 3.22, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-3-[4-[2-[3-(3,4-dimethylphenyl)propylamino]-2-oxoethyl]-2-methoxyphenoxy]propanoate is sourced from PubChem (CID 69330570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).