1-(3,4-dimethoxyphenyl)-3-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]propan-1-one

C20H25NO5 — CID 110174775

IUPAC1-(3,4-dimethoxyphenyl)-3-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]propan-1-one
SMILESCOc1ccc(C(=O)CCNC(C)C(O)c2ccc(O)cc2)cc1OC
InChIInChI=1S/C20H25NO5/c1-13(20(24)14-4-7-16(22)8-5-14)21-11-10-17(23)15-6-9-18(25-2)19(12-15)26-3/h4-9,12-13,20-22,24H,10-11H2,1-3H3
InChIKeySXVOEVNNQDMGKM-UHFFFAOYSA-N
MW359.42 g/mol
LogP2.69
Rot. Bonds9

About 1-(3,4-dimethoxyphenyl)-3-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]propan-1-one

1-(3,4-dimethoxyphenyl)-3-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]propan-1-one (PubChem CID 110174775) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]propan-1-one.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]propan-1-one
PubChem CID110174775
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name1-(3,4-dimethoxyphenyl)-3-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]propan-1-one
SMILESCOc1ccc(C(=O)CCNC(C)C(O)c2ccc(O)cc2)cc1OC
InChIInChI=1S/C20H25NO5/c1-13(20(24)14-4-7-16(22)8-5-14)21-11-10-17(23)15-6-9-18(25-2)19(12-15)26-3/h4-9,12-13,20-22,24H,10-11H2,1-3H3
InChIKeySXVOEVNNQDMGKM-UHFFFAOYSA-N
XLogP2.69
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-(3,4-dimethoxyphenyl)-3-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]propan-1-one with MolForge

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Related Compounds

3-[[(1R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-(3-methoxyphenyl)propan-1-one
CID 6321246
1-(3-hydroxyphenyl)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]propan-1-one;hydrochloride
CID 122190812
3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-(3-methoxyphenyl)propan-1-one;hydrochloride
CID 5492951
1-(3,4-dimethoxyphenyl)-2-(2-fluoroethylamino)propan-1-ol
CID 155431279
3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-phenylpropan-1-one
CID 122190791
2-[[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]amino]acetic acid
CID 82314353
3-[[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]amino]-1-(4-methylphenyl)propan-1-one
CID 12625681
1-(4-methoxy-3-propan-2-ylphenyl)-3-(propan-2-ylamino)propan-1-one
CID 94275905
3-amino-1-(3,4-dimethoxyphenyl)propan-1-one
CID 93183338
4-[1-hydroxy-2-[3-(2-methoxyphenyl)propylamino]propyl]phenol
CID 110185141
4-[1-hydroxy-2-[[2-hydroxy-3-(3,4,5-trimethoxyphenoxy)propyl]amino]propyl]phenol
CID 110182737
[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl]azanium chloride
CID 110179956

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]propan-1-one?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]propan-1-one (CID 110174775) is 1-(3,4-dimethoxyphenyl)-3-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]propan-1-one.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]propan-1-one?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]propan-1-one is COc1ccc(C(=O)CCNC(C)C(O)c2ccc(O)cc2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]propan-1-one?
The InChIKey is SXVOEVNNQDMGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5/c1-13(20(24)14-4-7-16(22)8-5-14)21-11-10-17(23)15-6-9-18(25-2)19(12-15)26-3/h4-9,12-13,20-22,24H,10-11H2,1-3H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]propan-1-one?
1-(3,4-dimethoxyphenyl)-3-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]propan-1-one has a molecular weight of 359.42 g/mol, XLogP of 2.69, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]propan-1-one is sourced from PubChem (CID 110174775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).