(2R)-N-methyl-2-[[5-(methylsulfanylmethyl)-2-pyridinyl]oxy]-N-(pyridin-3-ylmethyl)hex-5-en-1-amine

C20H27N3OS — CID 95873238

IUPAC(2R)-N-methyl-2-[[5-(methylsulfanylmethyl)-2-pyridinyl]oxy]-N-(pyridin-3-ylmethyl)hex-5-en-1-amine
SMILESC=CCC[C@H](CN(C)Cc1cccnc1)Oc1ccc(CSC)cn1
InChIInChI=1S/C20H27N3OS/c1-4-5-8-19(15-23(2)14-17-7-6-11-21-12-17)24-20-10-9-18(13-22-20)16-25-3/h4,6-7,9-13,19H,1,5,8,14-16H2,2-3H3/t19-/m1/s1
InChIKeyBQDATFXFFQEUIU-LJQANCHMSA-N
MW357.52 g/mol
LogP4.19
Rot. Bonds11

About (2R)-N-methyl-2-[[5-(methylsulfanylmethyl)-2-pyridinyl]oxy]-N-(pyridin-3-ylmethyl)hex-5-en-1-amine

(2R)-N-methyl-2-[[5-(methylsulfanylmethyl)-2-pyridinyl]oxy]-N-(pyridin-3-ylmethyl)hex-5-en-1-amine (PubChem CID 95873238) has the molecular formula C20H27N3OS and a molecular weight of 357.52 g/mol. Its IUPAC name is (2R)-N-methyl-2-[[5-(methylsulfanylmethyl)-2-pyridinyl]oxy]-N-(pyridin-3-ylmethyl)hex-5-en-1-amine.

Molecular Properties

Compound Name(2R)-N-methyl-2-[[5-(methylsulfanylmethyl)-2-pyridinyl]oxy]-N-(pyridin-3-ylmethyl)hex-5-en-1-amine
PubChem CID95873238
Molecular FormulaC20H27N3OS
Molecular Weight357.52 g/mol
Exact Mass357.19
IUPAC Name(2R)-N-methyl-2-[[5-(methylsulfanylmethyl)-2-pyridinyl]oxy]-N-(pyridin-3-ylmethyl)hex-5-en-1-amine
SMILESC=CCC[C@H](CN(C)Cc1cccnc1)Oc1ccc(CSC)cn1
InChIInChI=1S/C20H27N3OS/c1-4-5-8-19(15-23(2)14-17-7-6-11-21-12-17)24-20-10-9-18(13-22-20)16-25-3/h4,6-7,9-13,19H,1,5,8,14-16H2,2-3H3/t19-/m1/s1
InChIKeyBQDATFXFFQEUIU-LJQANCHMSA-N
XLogP4.19
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-N-methyl-2-[[5-(methylsulfanylmethyl)-2-pyridinyl]oxy]-N-(pyridin-3-ylmethyl)hex-5-en-1-amine with MolForge

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Related Compounds

(2R)-2-[(6-methoxy-2-pyridinyl)oxy]-N-methyl-N-(pyridin-3-ylmethyl)hex-5-en-1-amine
CID 95207472
N,N-dimethyl-6-[1-[methyl(pyridin-3-ylmethyl)amino]hex-5-en-2-yloxy]pyrazin-2-amine
CID 56899834
N,N,5-trimethyl-2-[1-[methyl(pyridin-3-ylmethyl)amino]hex-5-en-2-yloxy]pyrimidin-4-amine
CID 56885475
3-N-methyl-3-N-(pyridin-3-ylmethyl)propane-1,2,3-triamine
CID 115119904
4-hydroxy-5-[methyl(pyridin-3-ylmethyl)amino]pentanoic acid
CID 115122746
2,2-diethoxy-N-methyl-N-(pyridin-3-ylmethyl)ethanamine
CID 55247242
1-N,2-N-dimethyl-1-N-(pyridin-3-ylmethyl)pentane-1,2-diamine
CID 62043801
2-ethoxy-N'-methyl-N'-(pyridin-3-ylmethyl)butane-1,4-diamine
CID 63071613
N,5-dimethyl-N-(pyridin-3-ylmethyl)hexan-1-amine
CID 59176505
1-N-methyl-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxy-1-N-(pyridin-3-ylmethyl)propane-1,2-diamine
CID 145473011
2-methoxy-4-[1-[methyl(pyrazin-2-ylmethyl)amino]hex-5-en-2-yloxy]pyridine-3-carbonitrile
CID 56887650
1-methyl-4-[[6-(1-pyrrolidin-1-ylhex-5-en-2-yloxy)-3-pyridinyl]methyl]piperazine
CID 56889455

Frequently Asked Questions

What is the IUPAC name of (2R)-N-methyl-2-[[5-(methylsulfanylmethyl)-2-pyridinyl]oxy]-N-(pyridin-3-ylmethyl)hex-5-en-1-amine?
The IUPAC name of (2R)-N-methyl-2-[[5-(methylsulfanylmethyl)-2-pyridinyl]oxy]-N-(pyridin-3-ylmethyl)hex-5-en-1-amine (CID 95873238) is (2R)-N-methyl-2-[[5-(methylsulfanylmethyl)-2-pyridinyl]oxy]-N-(pyridin-3-ylmethyl)hex-5-en-1-amine.
What is the SMILES notation for (2R)-N-methyl-2-[[5-(methylsulfanylmethyl)-2-pyridinyl]oxy]-N-(pyridin-3-ylmethyl)hex-5-en-1-amine?
The canonical SMILES for (2R)-N-methyl-2-[[5-(methylsulfanylmethyl)-2-pyridinyl]oxy]-N-(pyridin-3-ylmethyl)hex-5-en-1-amine is C=CCC[C@H](CN(C)Cc1cccnc1)Oc1ccc(CSC)cn1.
What is the InChIKey of (2R)-N-methyl-2-[[5-(methylsulfanylmethyl)-2-pyridinyl]oxy]-N-(pyridin-3-ylmethyl)hex-5-en-1-amine?
The InChIKey is BQDATFXFFQEUIU-LJQANCHMSA-N. The full InChI is InChI=1S/C20H27N3OS/c1-4-5-8-19(15-23(2)14-17-7-6-11-21-12-17)24-20-10-9-18(13-22-20)16-25-3/h4,6-7,9-13,19H,1,5,8,14-16H2,2-3H3/t19-/m1/s1.
What are the key properties of (2R)-N-methyl-2-[[5-(methylsulfanylmethyl)-2-pyridinyl]oxy]-N-(pyridin-3-ylmethyl)hex-5-en-1-amine?
(2R)-N-methyl-2-[[5-(methylsulfanylmethyl)-2-pyridinyl]oxy]-N-(pyridin-3-ylmethyl)hex-5-en-1-amine has a molecular weight of 357.52 g/mol, XLogP of 4.19, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-methyl-2-[[5-(methylsulfanylmethyl)-2-pyridinyl]oxy]-N-(pyridin-3-ylmethyl)hex-5-en-1-amine is sourced from PubChem (CID 95873238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).