(2S)-1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(3-methylsulfanylpropylamino)methyl]phenoxy]propan-2-ol

C23H34N2O3S — CID 26408578

IUPAC(2S)-1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(3-methylsulfanylpropylamino)methyl]phenoxy]propan-2-ol
SMILESCOc1ccc(CNCCCSC)cc1OC[C@@H](O)CN(C)Cc1ccccc1
InChIInChI=1S/C23H34N2O3S/c1-25(16-19-8-5-4-6-9-19)17-21(26)18-28-23-14-20(10-11-22(23)27-2)15-24-12-7-13-29-3/h4-6,8-11,14,21,24,26H,7,12-13,15-18H2,1-3H3/t21-/m0/s1
InChIKeyPGVTXEWUVSMGAD-NRFANRHFSA-N
MW418.60 g/mol
LogP3.41
Rot. Bonds14

About (2S)-1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(3-methylsulfanylpropylamino)methyl]phenoxy]propan-2-ol

(2S)-1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(3-methylsulfanylpropylamino)methyl]phenoxy]propan-2-ol (PubChem CID 26408578) has the molecular formula C23H34N2O3S and a molecular weight of 418.60 g/mol. Its IUPAC name is (2S)-1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(3-methylsulfanylpropylamino)methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(3-methylsulfanylpropylamino)methyl]phenoxy]propan-2-ol
PubChem CID26408578
Molecular FormulaC23H34N2O3S
Molecular Weight418.60 g/mol
Exact Mass418.23
IUPAC Name(2S)-1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(3-methylsulfanylpropylamino)methyl]phenoxy]propan-2-ol
SMILESCOc1ccc(CNCCCSC)cc1OC[C@@H](O)CN(C)Cc1ccccc1
InChIInChI=1S/C23H34N2O3S/c1-25(16-19-8-5-4-6-9-19)17-21(26)18-28-23-14-20(10-11-22(23)27-2)15-24-12-7-13-29-3/h4-6,8-11,14,21,24,26H,7,12-13,15-18H2,1-3H3/t21-/m0/s1
InChIKeyPGVTXEWUVSMGAD-NRFANRHFSA-N
XLogP3.41
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.60
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(3-methylsulfanylpropylamino)methyl]phenoxy]propan-2-ol
CID 26408580
1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(2-phenoxyethylamino)methyl]phenoxy]propan-2-ol
CID 45242008
1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(3-pyrrolidin-1-ylpropylamino)methyl]phenoxy]propan-2-ol
CID 45215278
1-[benzyl(methyl)amino]-3-[5-[(cyclopropylmethylamino)methyl]-2-methoxyphenoxy]propan-2-ol
CID 45249548
1-[benzyl(methyl)amino]-3-[2-methoxy-5-[[(3-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 45230857
1-[2-[[3-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropoxy]-4-methoxyphenyl]methylamino]ethyl]pyrrolidin-2-one
CID 25461165
(2R)-1-[benzyl(methyl)amino]-3-[5-[(dimethylamino)methyl]-2-methoxyphenoxy]propan-2-ol
CID 42511734
(2S)-1-[benzyl(methyl)amino]-3-[5-[(cyclobutylamino)methyl]-2-methoxyphenoxy]propan-2-ol
CID 25282784
(2R)-1-[benzyl(methyl)amino]-3-[5-[(cyclobutylamino)methyl]-2-methoxyphenoxy]propan-2-ol
CID 25282788
1-[benzyl(methyl)amino]-3-[2-methoxy-5-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]phenoxy]propan-2-ol
CID 45210391
1-[benzyl(methyl)amino]-3-[2-methoxy-5-[[2-(2-methylimidazol-1-yl)ethylamino]methyl]phenoxy]propan-2-ol
CID 45243107
(2S)-1-[benzyl(methyl)amino]-3-[2-methoxy-5-[[(3-methyl-1,2-oxazol-5-yl)methylamino]methyl]phenoxy]propan-2-ol
CID 26400260

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(3-methylsulfanylpropylamino)methyl]phenoxy]propan-2-ol?
The IUPAC name of (2S)-1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(3-methylsulfanylpropylamino)methyl]phenoxy]propan-2-ol (CID 26408578) is (2S)-1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(3-methylsulfanylpropylamino)methyl]phenoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(3-methylsulfanylpropylamino)methyl]phenoxy]propan-2-ol?
The canonical SMILES for (2S)-1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(3-methylsulfanylpropylamino)methyl]phenoxy]propan-2-ol is COc1ccc(CNCCCSC)cc1OC[C@@H](O)CN(C)Cc1ccccc1.
What is the InChIKey of (2S)-1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(3-methylsulfanylpropylamino)methyl]phenoxy]propan-2-ol?
The InChIKey is PGVTXEWUVSMGAD-NRFANRHFSA-N. The full InChI is InChI=1S/C23H34N2O3S/c1-25(16-19-8-5-4-6-9-19)17-21(26)18-28-23-14-20(10-11-22(23)27-2)15-24-12-7-13-29-3/h4-6,8-11,14,21,24,26H,7,12-13,15-18H2,1-3H3/t21-/m0/s1.
What are the key properties of (2S)-1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(3-methylsulfanylpropylamino)methyl]phenoxy]propan-2-ol?
(2S)-1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(3-methylsulfanylpropylamino)methyl]phenoxy]propan-2-ol has a molecular weight of 418.60 g/mol, XLogP of 3.41, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(3-methylsulfanylpropylamino)methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 26408578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).