1-[4-[2-hydroxy-3-[N-(2-hydroxyethyl)anilino]propoxy]phenyl]propan-1-one;hydrochloride

C20H26ClNO4 — CID 138959431

IUPAC1-[4-[2-hydroxy-3-[N-(2-hydroxyethyl)anilino]propoxy]phenyl]propan-1-one;hydrochloride
SMILESCCC(=O)c1ccc(OCC(O)CN(CCO)c2ccccc2)cc1.Cl
InChIInChI=1S/C20H25NO4.ClH/c1-2-20(24)16-8-10-19(11-9-16)25-15-18(23)14-21(12-13-22)17-6-4-3-5-7-17;/h3-11,18,22-23H,2,12-15H2,1H3;1H
InChIKeyUTFFUTIBZNMGLO-UHFFFAOYSA-N
MW379.88 g/mol
LogP2.94
Rot. Bonds10

About 1-[4-[2-hydroxy-3-[N-(2-hydroxyethyl)anilino]propoxy]phenyl]propan-1-one;hydrochloride

1-[4-[2-hydroxy-3-[N-(2-hydroxyethyl)anilino]propoxy]phenyl]propan-1-one;hydrochloride (PubChem CID 138959431) has the molecular formula C20H26ClNO4 and a molecular weight of 379.88 g/mol. Its IUPAC name is 1-[4-[2-hydroxy-3-[N-(2-hydroxyethyl)anilino]propoxy]phenyl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-[2-hydroxy-3-[N-(2-hydroxyethyl)anilino]propoxy]phenyl]propan-1-one;hydrochloride
PubChem CID138959431
Molecular FormulaC20H26ClNO4
Molecular Weight379.88 g/mol
Exact Mass379.16
IUPAC Name1-[4-[2-hydroxy-3-[N-(2-hydroxyethyl)anilino]propoxy]phenyl]propan-1-one;hydrochloride
SMILESCCC(=O)c1ccc(OCC(O)CN(CCO)c2ccccc2)cc1.Cl
InChIInChI=1S/C20H25NO4.ClH/c1-2-20(24)16-8-10-19(11-9-16)25-15-18(23)14-21(12-13-22)17-6-4-3-5-7-17;/h3-11,18,22-23H,2,12-15H2,1H3;1H
InChIKeyUTFFUTIBZNMGLO-UHFFFAOYSA-N
XLogP2.94
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.88
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[N-(2-hydroxyethyl)anilino]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride
CID 138959384
(2S)-1-[4-[bis[(2R)-2-hydroxy-3-phenoxypropyl]amino]-N-[(2S)-2-hydroxy-3-phenoxypropyl]anilino]-3-phenoxypropan-2-ol
CID 99654291
1-[N-(2-hydroxyethyl)anilino]-3-naphthalen-1-yloxypropan-2-ol
CID 138959459
1-(2,5-dimethylphenoxy)-3-[N-(2-hydroxyethyl)anilino]propan-2-ol
CID 138959387
1-[4-[(2R)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]phenyl]propan-1-one
CID 1265839
1-[4-[(2S)-2-hydroxy-3-(prop-2-enylamino)propoxy]phenyl]propan-1-one
CID 51566532
methyl 2-(N-[3-(4-chlorophenoxy)-2-hydroxypropyl]anilino)acetate
CID 12801053
2-(N-[3-(4-chlorophenoxy)-2-hydroxypropyl]anilino)-N-propan-2-ylacetamide
CID 12801064
3-[2-hydroxy-3-(4-propanoylphenoxy)propyl]-5,5-diphenylimidazolidine-2,4-dione
CID 55410388
(2S)-1-[4-[(2R)-2-hydroxy-3-(N-methylanilino)propoxy]phenoxy]-3-(N-methylanilino)propan-2-ol
CID 1232760
1-[bis(2-hydroxyethyl)amino]-3-phenoxypropan-2-ol
CID 3721527
1-[4-[(2R)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]propan-1-one
CID 7060493

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-hydroxy-3-[N-(2-hydroxyethyl)anilino]propoxy]phenyl]propan-1-one;hydrochloride?
The IUPAC name of 1-[4-[2-hydroxy-3-[N-(2-hydroxyethyl)anilino]propoxy]phenyl]propan-1-one;hydrochloride (CID 138959431) is 1-[4-[2-hydroxy-3-[N-(2-hydroxyethyl)anilino]propoxy]phenyl]propan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-[2-hydroxy-3-[N-(2-hydroxyethyl)anilino]propoxy]phenyl]propan-1-one;hydrochloride?
The canonical SMILES for 1-[4-[2-hydroxy-3-[N-(2-hydroxyethyl)anilino]propoxy]phenyl]propan-1-one;hydrochloride is CCC(=O)c1ccc(OCC(O)CN(CCO)c2ccccc2)cc1.Cl.
What is the InChIKey of 1-[4-[2-hydroxy-3-[N-(2-hydroxyethyl)anilino]propoxy]phenyl]propan-1-one;hydrochloride?
The InChIKey is UTFFUTIBZNMGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4.ClH/c1-2-20(24)16-8-10-19(11-9-16)25-15-18(23)14-21(12-13-22)17-6-4-3-5-7-17;/h3-11,18,22-23H,2,12-15H2,1H3;1H.
What are the key properties of 1-[4-[2-hydroxy-3-[N-(2-hydroxyethyl)anilino]propoxy]phenyl]propan-1-one;hydrochloride?
1-[4-[2-hydroxy-3-[N-(2-hydroxyethyl)anilino]propoxy]phenyl]propan-1-one;hydrochloride has a molecular weight of 379.88 g/mol, XLogP of 2.94, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-hydroxy-3-[N-(2-hydroxyethyl)anilino]propoxy]phenyl]propan-1-one;hydrochloride is sourced from PubChem (CID 138959431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).