1-[2-methoxy-4-(2-methylsulfanylethyl)phenoxy]-3-(4-phenylbutan-2-ylamino)propan-2-ol

C23H33NO3S — CID 54396394

IUPAC1-[2-methoxy-4-(2-methylsulfanylethyl)phenoxy]-3-(4-phenylbutan-2-ylamino)propan-2-ol
SMILESCOc1cc(CCSC)ccc1OCC(O)CNC(C)CCc1ccccc1
InChIInChI=1S/C23H33NO3S/c1-18(9-10-19-7-5-4-6-8-19)24-16-21(25)17-27-22-12-11-20(13-14-28-3)15-23(22)26-2/h4-8,11-12,15,18,21,24-25H,9-10,13-14,16-17H2,1-3H3
InChIKeyVKGRBOTYKBAMGB-UHFFFAOYSA-N
MW403.59 g/mol
LogP3.95
Rot. Bonds13

About 1-[2-methoxy-4-(2-methylsulfanylethyl)phenoxy]-3-(4-phenylbutan-2-ylamino)propan-2-ol

1-[2-methoxy-4-(2-methylsulfanylethyl)phenoxy]-3-(4-phenylbutan-2-ylamino)propan-2-ol (PubChem CID 54396394) has the molecular formula C23H33NO3S and a molecular weight of 403.59 g/mol. Its IUPAC name is 1-[2-methoxy-4-(2-methylsulfanylethyl)phenoxy]-3-(4-phenylbutan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-[2-methoxy-4-(2-methylsulfanylethyl)phenoxy]-3-(4-phenylbutan-2-ylamino)propan-2-ol
PubChem CID54396394
Molecular FormulaC23H33NO3S
Molecular Weight403.59 g/mol
Exact Mass403.22
IUPAC Name1-[2-methoxy-4-(2-methylsulfanylethyl)phenoxy]-3-(4-phenylbutan-2-ylamino)propan-2-ol
SMILESCOc1cc(CCSC)ccc1OCC(O)CNC(C)CCc1ccccc1
InChIInChI=1S/C23H33NO3S/c1-18(9-10-19-7-5-4-6-8-19)24-16-21(25)17-27-22-12-11-20(13-14-28-3)15-23(22)26-2/h4-8,11-12,15,18,21,24-25H,9-10,13-14,16-17H2,1-3H3
InChIKeyVKGRBOTYKBAMGB-UHFFFAOYSA-N
XLogP3.95
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.59
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-methoxy-4-(2-methylsulfanylethyl)phenoxy]-3-(4-phenylbutan-2-ylamino)propan-2-ol with MolForge

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Related Compounds

methyl 2-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]benzoate
CID 15572779
1-(3,5-dimethylphenoxy)-3-(4-phenylbutan-2-ylamino)propan-2-ol
CID 158624002
1-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-3-phenoxypropan-2-ol;hydrochloride
CID 3059176
1-(4-ethyl-2-methoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 107664454
3-(3,4-dimethoxyphenyl)-1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]propan-1-ol
CID 13374992
1-(2-methoxyphenoxy)-3-(2-methylsulfanylethylamino)propan-2-ol
CID 63965784
(2R)-1-[[(2R)-butan-2-yl]amino]-3-(2-methoxyphenoxy)propan-2-ol
CID 40840939
(2R)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-4-phenylbutan-2-amine
CID 51989816
(Z)-3-[3-fluoro-4-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]phenyl]but-2-enenitrile
CID 70594439
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211095
2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66527973
(2S)-1-(diethylamino)-3-[2-methoxy-4-[(2-phenylethylamino)methyl]phenoxy]propan-2-ol
CID 26406002

Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-4-(2-methylsulfanylethyl)phenoxy]-3-(4-phenylbutan-2-ylamino)propan-2-ol?
The IUPAC name of 1-[2-methoxy-4-(2-methylsulfanylethyl)phenoxy]-3-(4-phenylbutan-2-ylamino)propan-2-ol (CID 54396394) is 1-[2-methoxy-4-(2-methylsulfanylethyl)phenoxy]-3-(4-phenylbutan-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-[2-methoxy-4-(2-methylsulfanylethyl)phenoxy]-3-(4-phenylbutan-2-ylamino)propan-2-ol?
The canonical SMILES for 1-[2-methoxy-4-(2-methylsulfanylethyl)phenoxy]-3-(4-phenylbutan-2-ylamino)propan-2-ol is COc1cc(CCSC)ccc1OCC(O)CNC(C)CCc1ccccc1.
What is the InChIKey of 1-[2-methoxy-4-(2-methylsulfanylethyl)phenoxy]-3-(4-phenylbutan-2-ylamino)propan-2-ol?
The InChIKey is VKGRBOTYKBAMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO3S/c1-18(9-10-19-7-5-4-6-8-19)24-16-21(25)17-27-22-12-11-20(13-14-28-3)15-23(22)26-2/h4-8,11-12,15,18,21,24-25H,9-10,13-14,16-17H2,1-3H3.
What are the key properties of 1-[2-methoxy-4-(2-methylsulfanylethyl)phenoxy]-3-(4-phenylbutan-2-ylamino)propan-2-ol?
1-[2-methoxy-4-(2-methylsulfanylethyl)phenoxy]-3-(4-phenylbutan-2-ylamino)propan-2-ol has a molecular weight of 403.59 g/mol, XLogP of 3.95, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-4-(2-methylsulfanylethyl)phenoxy]-3-(4-phenylbutan-2-ylamino)propan-2-ol is sourced from PubChem (CID 54396394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).