1-[2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-5-(propoxymethyl)phenyl]ethanone

C25H35NO6 — CID 11114434

IUPAC1-[2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-5-(propoxymethyl)phenyl]ethanone
SMILESCCCOCc1ccc(OCC(O)CNCCc2ccc(OC)c(OC)c2)c(C(C)=O)c1
InChIInChI=1S/C25H35NO6/c1-5-12-31-16-20-7-8-23(22(13-20)18(2)27)32-17-21(28)15-26-11-10-19-6-9-24(29-3)25(14-19)30-4/h6-9,13-14,21,26,28H,5,10-12,15-17H2,1-4H3
InChIKeyNYJVPODHKNGJBP-UHFFFAOYSA-N
MW445.56 g/mol
LogP3.40
Rot. Bonds15

About 1-[2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-5-(propoxymethyl)phenyl]ethanone

1-[2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-5-(propoxymethyl)phenyl]ethanone (PubChem CID 11114434) has the molecular formula C25H35NO6 and a molecular weight of 445.56 g/mol. Its IUPAC name is 1-[2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-5-(propoxymethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-5-(propoxymethyl)phenyl]ethanone
PubChem CID11114434
Molecular FormulaC25H35NO6
Molecular Weight445.56 g/mol
Exact Mass445.25
IUPAC Name1-[2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-5-(propoxymethyl)phenyl]ethanone
SMILESCCCOCc1ccc(OCC(O)CNCCc2ccc(OC)c(OC)c2)c(C(C)=O)c1
InChIInChI=1S/C25H35NO6/c1-5-12-31-16-20-7-8-23(22(13-20)18(2)27)32-17-21(28)15-26-11-10-19-6-9-24(29-3)25(14-19)30-4/h6-9,13-14,21,26,28H,5,10-12,15-17H2,1-4H3
InChIKeyNYJVPODHKNGJBP-UHFFFAOYSA-N
XLogP3.40
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3-bromo-2-hydroxypropoxy)-5-(propoxymethyl)phenyl]ethanone
CID 11759723
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[2-(2-methoxyethoxymethyl)phenoxy]propan-2-ol
CID 23471094
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-phenylmethoxypropan-2-ol
CID 102417589
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[2-(2-prop-2-enoxyethoxymethyl)phenoxy]propan-2-ol
CID 23471099
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methoxypyrazin-2-yl)oxypropan-2-ol
CID 154279168
(2S)-1-(4-chlorophenoxy)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol
CID 2293457
(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(2,6-dimethylphenoxy)propan-2-ol
CID 8017015
(2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 2293480
(2S)-1-[(3,4-dimethoxyphenyl)methoxy]-3-[3-(dimethylamino)propylamino]propan-2-ol
CID 2082356
(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-2-ol;hydrochloride
CID 76968419
3-(3,4-dimethoxyphenyl)-1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]propan-1-ol
CID 13374992
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride
CID 3030980

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-5-(propoxymethyl)phenyl]ethanone?
The IUPAC name of 1-[2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-5-(propoxymethyl)phenyl]ethanone (CID 11114434) is 1-[2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-5-(propoxymethyl)phenyl]ethanone.
What is the SMILES notation for 1-[2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-5-(propoxymethyl)phenyl]ethanone?
The canonical SMILES for 1-[2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-5-(propoxymethyl)phenyl]ethanone is CCCOCc1ccc(OCC(O)CNCCc2ccc(OC)c(OC)c2)c(C(C)=O)c1.
What is the InChIKey of 1-[2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-5-(propoxymethyl)phenyl]ethanone?
The InChIKey is NYJVPODHKNGJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO6/c1-5-12-31-16-20-7-8-23(22(13-20)18(2)27)32-17-21(28)15-26-11-10-19-6-9-24(29-3)25(14-19)30-4/h6-9,13-14,21,26,28H,5,10-12,15-17H2,1-4H3.
What are the key properties of 1-[2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-5-(propoxymethyl)phenyl]ethanone?
1-[2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-5-(propoxymethyl)phenyl]ethanone has a molecular weight of 445.56 g/mol, XLogP of 3.40, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-5-(propoxymethyl)phenyl]ethanone is sourced from PubChem (CID 11114434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).