1-[3-[(2R)-2-hydroxy-3-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]propoxy]phenyl]ethanone

C20H25NO5 — CID 129377503

IUPAC1-[3-[(2R)-2-hydroxy-3-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]propoxy]phenyl]ethanone
SMILESCC(=O)c1cccc(OC[C@H](O)CN[C@@H](C)[C@H](O)c2ccc(O)cc2)c1
InChIInChI=1S/C20H25NO5/c1-13(20(25)15-6-8-17(23)9-7-15)21-11-18(24)12-26-19-5-3-4-16(10-19)14(2)22/h3-10,13,18,20-21,23-25H,11-12H2,1-2H3/t13-,18+,20-/m0/s1
InChIKeyLHMBBLYSXFOQBR-VIZZQPHQSA-N
MW359.42 g/mol
LogP2.05
Rot. Bonds9

About 1-[3-[(2R)-2-hydroxy-3-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]propoxy]phenyl]ethanone

1-[3-[(2R)-2-hydroxy-3-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]propoxy]phenyl]ethanone (PubChem CID 129377503) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is 1-[3-[(2R)-2-hydroxy-3-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]propoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(2R)-2-hydroxy-3-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]propoxy]phenyl]ethanone
PubChem CID129377503
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name1-[3-[(2R)-2-hydroxy-3-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]propoxy]phenyl]ethanone
SMILESCC(=O)c1cccc(OC[C@H](O)CN[C@@H](C)[C@H](O)c2ccc(O)cc2)c1
InChIInChI=1S/C20H25NO5/c1-13(20(25)15-6-8-17(23)9-7-15)21-11-18(24)12-26-19-5-3-4-16(10-19)14(2)22/h3-10,13,18,20-21,23-25H,11-12H2,1-2H3/t13-,18+,20-/m0/s1
InChIKeyLHMBBLYSXFOQBR-VIZZQPHQSA-N
XLogP2.05
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(1S,2S)-1-hydroxy-2-[[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]amino]propyl]phenol
CID 7872772
4-[(1S,2R)-1-hydroxy-2-[[(2R)-2-hydroxy-3-naphthalen-2-yloxypropyl]amino]propyl]phenol
CID 2537566
4-[1-hydroxy-2-[[2-hydroxy-3-(3,4,5-trimethoxyphenoxy)propyl]amino]propyl]phenol
CID 110182737
1-[3-[(2S)-2-hydroxy-3-(2,4,4-trimethylpentan-2-ylamino)propoxy]phenyl]ethanone
CID 26002455
1-[3-[3-(diethylamino)-2-hydroxypropoxy]phenyl]ethanone
CID 110877527
4-[2-hydroxy-3-[1-(3-methoxyphenoxy)propan-2-ylamino]propoxy]phenol
CID 70552130
4-[(1R,2S)-2-[[(2R)-1-((1,2,3,4,5,6-13C6)cyclohexatrienyloxy)propan-2-yl]amino]-1-hydroxypropyl]phenol
CID 164517017
1-[3-(3-bromo-2-methylpropoxy)phenyl]ethanone
CID 64996193
4-[(1R)-1-hydroxy-2-(1-phenoxypropan-2-ylamino)propyl]phenol chloride
CID 45114085
1-[3-(2-ethylbutoxy)phenyl]ethanone
CID 82927221
methyl 2-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]propanoate
CID 61499402
4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenol
CID 6328341

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2R)-2-hydroxy-3-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]propoxy]phenyl]ethanone?
The IUPAC name of 1-[3-[(2R)-2-hydroxy-3-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]propoxy]phenyl]ethanone (CID 129377503) is 1-[3-[(2R)-2-hydroxy-3-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]propoxy]phenyl]ethanone.
What is the SMILES notation for 1-[3-[(2R)-2-hydroxy-3-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]propoxy]phenyl]ethanone?
The canonical SMILES for 1-[3-[(2R)-2-hydroxy-3-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]propoxy]phenyl]ethanone is CC(=O)c1cccc(OC[C@H](O)CN[C@@H](C)[C@H](O)c2ccc(O)cc2)c1.
What is the InChIKey of 1-[3-[(2R)-2-hydroxy-3-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]propoxy]phenyl]ethanone?
The InChIKey is LHMBBLYSXFOQBR-VIZZQPHQSA-N. The full InChI is InChI=1S/C20H25NO5/c1-13(20(25)15-6-8-17(23)9-7-15)21-11-18(24)12-26-19-5-3-4-16(10-19)14(2)22/h3-10,13,18,20-21,23-25H,11-12H2,1-2H3/t13-,18+,20-/m0/s1.
What are the key properties of 1-[3-[(2R)-2-hydroxy-3-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]propoxy]phenyl]ethanone?
1-[3-[(2R)-2-hydroxy-3-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]propoxy]phenyl]ethanone has a molecular weight of 359.42 g/mol, XLogP of 2.05, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2R)-2-hydroxy-3-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]propoxy]phenyl]ethanone is sourced from PubChem (CID 129377503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).