1-[4-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methylamino]propoxy]-3-methoxyphenyl]ethanone

C20H25NO5 — CID 8009768

IUPAC1-[4-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methylamino]propoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cccc(CNC[C@H](O)COc2ccc(C(C)=O)cc2OC)c1
InChIInChI=1S/C20H25NO5/c1-14(22)16-7-8-19(20(10-16)25-3)26-13-17(23)12-21-11-15-5-4-6-18(9-15)24-2/h4-10,17,21,23H,11-13H2,1-3H3/t17-/m0/s1
InChIKeyQXVNBRVVDGNTKI-KRWDZBQOSA-N
MW359.42 g/mol
LogP2.44
Rot. Bonds10

About 1-[4-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methylamino]propoxy]-3-methoxyphenyl]ethanone

1-[4-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methylamino]propoxy]-3-methoxyphenyl]ethanone (PubChem CID 8009768) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is 1-[4-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methylamino]propoxy]-3-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methylamino]propoxy]-3-methoxyphenyl]ethanone
PubChem CID8009768
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name1-[4-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methylamino]propoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cccc(CNC[C@H](O)COc2ccc(C(C)=O)cc2OC)c1
InChIInChI=1S/C20H25NO5/c1-14(22)16-7-8-19(20(10-16)25-3)26-13-17(23)12-21-11-15-5-4-6-18(9-15)24-2/h4-10,17,21,23H,11-13H2,1-3H3/t17-/m0/s1
InChIKeyQXVNBRVVDGNTKI-KRWDZBQOSA-N
XLogP2.44
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methylamino]propoxy]-3-methoxyphenyl]ethanone with MolForge

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Related Compounds

1-[4-[(2S)-3-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 8890826
1-(2-ethoxyethoxy)-3-[(3-methoxyphenyl)methylamino]propan-2-ol
CID 60632288
1-[(3-methoxyphenyl)methylamino]-3-(2-propan-2-yloxyethoxy)propan-2-ol
CID 60632107
methyl 4-hydroxy-5-[(3-methoxyphenyl)methylamino]pentanoate
CID 115123590
1-[4-[(2S)-3-(5-chloro-2-methylanilino)-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 8741288
methyl 4-[[(3-methoxyphenyl)methylamino]methyl]benzoate
CID 60676710
1-(3,4-dimethoxyphenyl)-3-[3-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propan-1-one
CID 14369274
1-[4-[(2S)-3-[4-[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 51623805
1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-ol;dihydrochloride
CID 172690704
1-(azocan-1-yl)-3-[2-methoxy-5-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 45242332
1-[4-[3-[benzyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 4834526
1-[4-[(2R)-3-[benzyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 2577019

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methylamino]propoxy]-3-methoxyphenyl]ethanone?
The IUPAC name of 1-[4-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methylamino]propoxy]-3-methoxyphenyl]ethanone (CID 8009768) is 1-[4-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methylamino]propoxy]-3-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methylamino]propoxy]-3-methoxyphenyl]ethanone?
The canonical SMILES for 1-[4-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methylamino]propoxy]-3-methoxyphenyl]ethanone is COc1cccc(CNC[C@H](O)COc2ccc(C(C)=O)cc2OC)c1.
What is the InChIKey of 1-[4-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methylamino]propoxy]-3-methoxyphenyl]ethanone?
The InChIKey is QXVNBRVVDGNTKI-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25NO5/c1-14(22)16-7-8-19(20(10-16)25-3)26-13-17(23)12-21-11-15-5-4-6-18(9-15)24-2/h4-10,17,21,23H,11-13H2,1-3H3/t17-/m0/s1.
What are the key properties of 1-[4-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methylamino]propoxy]-3-methoxyphenyl]ethanone?
1-[4-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methylamino]propoxy]-3-methoxyphenyl]ethanone has a molecular weight of 359.42 g/mol, XLogP of 2.44, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methylamino]propoxy]-3-methoxyphenyl]ethanone is sourced from PubChem (CID 8009768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).