3-[[2-[2-(3,5-dimethylphenyl)ethenyl]-6-methyl-3-pyridinyl]oxy]-N,N-dimethylpropan-1-amine;[3-(hydroxymethyl)-5-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]methanol

C37H43N3O3 — CID 158981212

IUPAC3-[[2-[2-(3,5-dimethylphenyl)ethenyl]-6-methyl-3-pyridinyl]oxy]-N,N-dimethylpropan-1-amine;[3-(hydroxymethyl)-5-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]methanol
SMILESCc1cc(C)cc(C=Cc2nc(C)ccc2OCCCN(C)C)c1.Cc1cccc(C#Cc2cc(CO)cc(CO)c2)n1
InChIInChI=1S/C21H28N2O.C16H15NO2/c1-16-13-17(2)15-19(14-16)8-9-20-21(10-7-18(3)22-20)24-12-6-11-23(4)5;1-12-3-2-4-16(17-12)6-5-13-7-14(10-18)9-15(8-13)11-19/h7-10,13-15H,6,11-12H2,1-5H3;2-4,7-9,18-19H,10-11H2,1H3
InChIKeyJPAIMHTZVFFWFN-UHFFFAOYSA-N
MW577.77 g/mol
LogP6.28
Rot. Bonds9

About 3-[[2-[2-(3,5-dimethylphenyl)ethenyl]-6-methyl-3-pyridinyl]oxy]-N,N-dimethylpropan-1-amine;[3-(hydroxymethyl)-5-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]methanol

3-[[2-[2-(3,5-dimethylphenyl)ethenyl]-6-methyl-3-pyridinyl]oxy]-N,N-dimethylpropan-1-amine;[3-(hydroxymethyl)-5-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]methanol (PubChem CID 158981212) has the molecular formula C37H43N3O3 and a molecular weight of 577.77 g/mol. Its IUPAC name is 3-[[2-[2-(3,5-dimethylphenyl)ethenyl]-6-methyl-3-pyridinyl]oxy]-N,N-dimethylpropan-1-amine;[3-(hydroxymethyl)-5-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]methanol.

Molecular Properties

Compound Name3-[[2-[2-(3,5-dimethylphenyl)ethenyl]-6-methyl-3-pyridinyl]oxy]-N,N-dimethylpropan-1-amine;[3-(hydroxymethyl)-5-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]methanol
PubChem CID158981212
Molecular FormulaC37H43N3O3
Molecular Weight577.77 g/mol
Exact Mass577.33
IUPAC Name3-[[2-[2-(3,5-dimethylphenyl)ethenyl]-6-methyl-3-pyridinyl]oxy]-N,N-dimethylpropan-1-amine;[3-(hydroxymethyl)-5-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]methanol
SMILESCc1cc(C)cc(C=Cc2nc(C)ccc2OCCCN(C)C)c1.Cc1cccc(C#Cc2cc(CO)cc(CO)c2)n1
InChIInChI=1S/C21H28N2O.C16H15NO2/c1-16-13-17(2)15-19(14-16)8-9-20-21(10-7-18(3)22-20)24-12-6-11-23(4)5;1-12-3-2-4-16(17-12)6-5-13-7-14(10-18)9-15(8-13)11-19/h7-10,13-15H,6,11-12H2,1-5H3;2-4,7-9,18-19H,10-11H2,1H3
InChIKeyJPAIMHTZVFFWFN-UHFFFAOYSA-N
XLogP6.28
TPSA78.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.77
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(3,5-dimethylphenyl)ethenyl]-6-methyl-3-pyridinyl]oxy]-N,N-dimethylpropan-1-amine;[3-(hydroxymethyl)-5-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]methanol?
The IUPAC name of 3-[[2-[2-(3,5-dimethylphenyl)ethenyl]-6-methyl-3-pyridinyl]oxy]-N,N-dimethylpropan-1-amine;[3-(hydroxymethyl)-5-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]methanol (CID 158981212) is 3-[[2-[2-(3,5-dimethylphenyl)ethenyl]-6-methyl-3-pyridinyl]oxy]-N,N-dimethylpropan-1-amine;[3-(hydroxymethyl)-5-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]methanol.
What is the SMILES notation for 3-[[2-[2-(3,5-dimethylphenyl)ethenyl]-6-methyl-3-pyridinyl]oxy]-N,N-dimethylpropan-1-amine;[3-(hydroxymethyl)-5-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]methanol?
The canonical SMILES for 3-[[2-[2-(3,5-dimethylphenyl)ethenyl]-6-methyl-3-pyridinyl]oxy]-N,N-dimethylpropan-1-amine;[3-(hydroxymethyl)-5-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]methanol is Cc1cc(C)cc(C=Cc2nc(C)ccc2OCCCN(C)C)c1.Cc1cccc(C#Cc2cc(CO)cc(CO)c2)n1.
What is the InChIKey of 3-[[2-[2-(3,5-dimethylphenyl)ethenyl]-6-methyl-3-pyridinyl]oxy]-N,N-dimethylpropan-1-amine;[3-(hydroxymethyl)-5-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]methanol?
The InChIKey is JPAIMHTZVFFWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O.C16H15NO2/c1-16-13-17(2)15-19(14-16)8-9-20-21(10-7-18(3)22-20)24-12-6-11-23(4)5;1-12-3-2-4-16(17-12)6-5-13-7-14(10-18)9-15(8-13)11-19/h7-10,13-15H,6,11-12H2,1-5H3;2-4,7-9,18-19H,10-11H2,1H3.
What are the key properties of 3-[[2-[2-(3,5-dimethylphenyl)ethenyl]-6-methyl-3-pyridinyl]oxy]-N,N-dimethylpropan-1-amine;[3-(hydroxymethyl)-5-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]methanol?
3-[[2-[2-(3,5-dimethylphenyl)ethenyl]-6-methyl-3-pyridinyl]oxy]-N,N-dimethylpropan-1-amine;[3-(hydroxymethyl)-5-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]methanol has a molecular weight of 577.77 g/mol, XLogP of 6.28, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-(3,5-dimethylphenyl)ethenyl]-6-methyl-3-pyridinyl]oxy]-N,N-dimethylpropan-1-amine;[3-(hydroxymethyl)-5-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]methanol is sourced from PubChem (CID 158981212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).