3-[3-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]-4-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)propan-1-one;hydrochloride

C27H40ClNO7 — CID 161436515

IUPAC3-[3-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]-4-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)propan-1-one;hydrochloride
SMILESCCC(C)(C)NCC(O)COc1cc(CCC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1OC.Cl
InChIInChI=1S/C27H39NO7.ClH/c1-8-27(2,3)28-16-20(29)17-35-23-13-18(10-12-22(23)31-4)9-11-21(30)19-14-24(32-5)26(34-7)25(15-19)33-6;/h10,12-15,20,28-29H,8-9,11,16-17H2,1-7H3;1H
InChIKeyQDKLWBIUTOWLBE-UHFFFAOYSA-N
MW526.07 g/mol
LogP4.48
Rot. Bonds15

About 3-[3-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]-4-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)propan-1-one;hydrochloride

3-[3-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]-4-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)propan-1-one;hydrochloride (PubChem CID 161436515) has the molecular formula C27H40ClNO7 and a molecular weight of 526.07 g/mol. Its IUPAC name is 3-[3-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]-4-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-[3-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]-4-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)propan-1-one;hydrochloride
PubChem CID161436515
Molecular FormulaC27H40ClNO7
Molecular Weight526.07 g/mol
Exact Mass525.25
IUPAC Name3-[3-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]-4-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)propan-1-one;hydrochloride
SMILESCCC(C)(C)NCC(O)COc1cc(CCC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1OC.Cl
InChIInChI=1S/C27H39NO7.ClH/c1-8-27(2,3)28-16-20(29)17-35-23-13-18(10-12-22(23)31-4)9-11-21(30)19-14-24(32-5)26(34-7)25(15-19)33-6;/h10,12-15,20,28-29H,8-9,11,16-17H2,1-7H3;1H
InChIKeyQDKLWBIUTOWLBE-UHFFFAOYSA-N
XLogP4.48
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.07
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[3-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]-4-methoxyphenyl]-1-(2,4,6-trimethylphenyl)propan-1-one
CID 14369310
1-(tert-butylamino)-3-[4-[(tert-butylamino)methyl]-2-methoxyphenoxy]propan-2-ol;oxalic acid
CID 24905848
1-[[1-(benzhydrylamino)-2-methylpropan-2-yl]amino]-3-(2-methoxyphenoxy)propan-2-ol;butanoic acid;dihydrochloride
CID 157492758
3-(3,4-dimethoxyphenyl)-N-[2-hydroxy-3-(2-methylphenoxy)propyl]propanamide
CID 84564084
1-(3,4-dimethoxyphenyl)-3-[3-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propan-1-one
CID 14369274
3-[4-cyano-3-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoic acid;hydrochloride
CID 68607257
3-[4-cyano-3-[2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]propanoic acid
CID 22461705
3-(4-tert-butylphenyl)-1-(3,4-dimethoxyphenyl)propan-1-one
CID 91755690
1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]-4-methoxyphenyl]-3-methylbutan-1-one;hydrochloride
CID 134148397
N-butan-2-yl-N-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]-3,4,5-trimethoxybenzamide
CID 42703860
1-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]-3-(4-propylphenoxy)propan-2-ol;hydrochloride
CID 22640809
1-(3-ethylpentan-3-ylamino)-3-(2-methoxyphenoxy)propan-2-ol
CID 65038779

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]-4-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)propan-1-one;hydrochloride?
The IUPAC name of 3-[3-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]-4-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)propan-1-one;hydrochloride (CID 161436515) is 3-[3-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]-4-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)propan-1-one;hydrochloride.
What is the SMILES notation for 3-[3-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]-4-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)propan-1-one;hydrochloride?
The canonical SMILES for 3-[3-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]-4-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)propan-1-one;hydrochloride is CCC(C)(C)NCC(O)COc1cc(CCC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1OC.Cl.
What is the InChIKey of 3-[3-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]-4-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)propan-1-one;hydrochloride?
The InChIKey is QDKLWBIUTOWLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO7.ClH/c1-8-27(2,3)28-16-20(29)17-35-23-13-18(10-12-22(23)31-4)9-11-21(30)19-14-24(32-5)26(34-7)25(15-19)33-6;/h10,12-15,20,28-29H,8-9,11,16-17H2,1-7H3;1H.
What are the key properties of 3-[3-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]-4-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)propan-1-one;hydrochloride?
3-[3-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]-4-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)propan-1-one;hydrochloride has a molecular weight of 526.07 g/mol, XLogP of 4.48, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]-4-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)propan-1-one;hydrochloride is sourced from PubChem (CID 161436515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).