3-[(3-fluoro-5-methylphenoxy)methyl]pyridine;methanol;N-[3-[2-[methyl-(3-methylphenyl)sulfanylamino]ethylamino]propyl]acetamide

C29H41FN4O3S — CID 143178369

IUPAC3-[(3-fluoro-5-methylphenoxy)methyl]pyridine;methanol;N-[3-[2-[methyl-(3-methylphenyl)sulfanylamino]ethylamino]propyl]acetamide
SMILESCC(=O)NCCCNCCN(C)Sc1cccc(C)c1.CO.Cc1cc(F)cc(OCc2cccnc2)c1
InChIInChI=1S/C15H25N3OS.C13H12FNO.CH4O/c1-13-6-4-7-15(12-13)20-18(3)11-10-16-8-5-9-17-14(2)19;1-10-5-12(14)7-13(6-10)16-9-11-3-2-4-15-8-11;1-2/h4,6-7,12,16H,5,8-11H2,1-3H3,(H,17,19);2-8H,9H2,1H3;2H,1H3
InChIKeyFNIPKLDVEAGQSP-UHFFFAOYSA-N
MW544.74 g/mol
LogP4.77
Rot. Bonds12

About 3-[(3-fluoro-5-methylphenoxy)methyl]pyridine;methanol;N-[3-[2-[methyl-(3-methylphenyl)sulfanylamino]ethylamino]propyl]acetamide

3-[(3-fluoro-5-methylphenoxy)methyl]pyridine;methanol;N-[3-[2-[methyl-(3-methylphenyl)sulfanylamino]ethylamino]propyl]acetamide (PubChem CID 143178369) has the molecular formula C29H41FN4O3S and a molecular weight of 544.74 g/mol. Its IUPAC name is 3-[(3-fluoro-5-methylphenoxy)methyl]pyridine;methanol;N-[3-[2-[methyl-(3-methylphenyl)sulfanylamino]ethylamino]propyl]acetamide.

Molecular Properties

Compound Name3-[(3-fluoro-5-methylphenoxy)methyl]pyridine;methanol;N-[3-[2-[methyl-(3-methylphenyl)sulfanylamino]ethylamino]propyl]acetamide
PubChem CID143178369
Molecular FormulaC29H41FN4O3S
Molecular Weight544.74 g/mol
Exact Mass544.29
IUPAC Name3-[(3-fluoro-5-methylphenoxy)methyl]pyridine;methanol;N-[3-[2-[methyl-(3-methylphenyl)sulfanylamino]ethylamino]propyl]acetamide
SMILESCC(=O)NCCCNCCN(C)Sc1cccc(C)c1.CO.Cc1cc(F)cc(OCc2cccnc2)c1
InChIInChI=1S/C15H25N3OS.C13H12FNO.CH4O/c1-13-6-4-7-15(12-13)20-18(3)11-10-16-8-5-9-17-14(2)19;1-10-5-12(14)7-13(6-10)16-9-11-3-2-4-15-8-11;1-2/h4,6-7,12,16H,5,8-11H2,1-3H3,(H,17,19);2-8H,9H2,1H3;2H,1H3
InChIKeyFNIPKLDVEAGQSP-UHFFFAOYSA-N
XLogP4.77
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.74
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-[benzyl(formyl)amino]ethylamino]propyl]acetamide;2-[(3-fluoro-5-methylphenoxy)methyl]pyridine
CID 143178361
N-[3-[2-[benzyl(formyl)amino]ethylamino]propyl]acetamide;1-fluoro-3-methyl-5-propoxybenzene
CID 143178370
3-fluoro-5-methyl-N-[3-(pyridin-3-ylmethylamino)propyl]benzamide
CID 86779903
N-[1-(4-fluorophenyl)ethyl]-N-methyl-3-(pyridin-3-ylmethoxy)benzamide
CID 55772817
N-(2-fluoro-5-methylphenyl)-4-(pyridin-3-ylmethoxy)benzamide
CID 39676400
1-[3-(pyridin-3-ylmethoxy)phenyl]ethanone
CID 24704115
N-[4-(4-fluorophenoxy)butyl]-4-(pyridin-3-ylmethoxy)benzamide
CID 32645882
N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-(pyridin-3-ylmethoxy)benzamide
CID 55976835
2-(3-methylphenoxy)-N-(pyridin-3-ylmethyl)propanamide
CID 21366996
4-methylsulfanyl-N-[3-(pyridin-3-ylmethoxy)phenyl]benzamide
CID 78890950
N'-[(3-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)oxamide
CID 108984681
N'-[3-[(3-methylphenyl)methoxy]benzoyl]pyridine-3-carbohydrazide
CID 35153545

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-5-methylphenoxy)methyl]pyridine;methanol;N-[3-[2-[methyl-(3-methylphenyl)sulfanylamino]ethylamino]propyl]acetamide?
The IUPAC name of 3-[(3-fluoro-5-methylphenoxy)methyl]pyridine;methanol;N-[3-[2-[methyl-(3-methylphenyl)sulfanylamino]ethylamino]propyl]acetamide (CID 143178369) is 3-[(3-fluoro-5-methylphenoxy)methyl]pyridine;methanol;N-[3-[2-[methyl-(3-methylphenyl)sulfanylamino]ethylamino]propyl]acetamide.
What is the SMILES notation for 3-[(3-fluoro-5-methylphenoxy)methyl]pyridine;methanol;N-[3-[2-[methyl-(3-methylphenyl)sulfanylamino]ethylamino]propyl]acetamide?
The canonical SMILES for 3-[(3-fluoro-5-methylphenoxy)methyl]pyridine;methanol;N-[3-[2-[methyl-(3-methylphenyl)sulfanylamino]ethylamino]propyl]acetamide is CC(=O)NCCCNCCN(C)Sc1cccc(C)c1.CO.Cc1cc(F)cc(OCc2cccnc2)c1.
What is the InChIKey of 3-[(3-fluoro-5-methylphenoxy)methyl]pyridine;methanol;N-[3-[2-[methyl-(3-methylphenyl)sulfanylamino]ethylamino]propyl]acetamide?
The InChIKey is FNIPKLDVEAGQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3OS.C13H12FNO.CH4O/c1-13-6-4-7-15(12-13)20-18(3)11-10-16-8-5-9-17-14(2)19;1-10-5-12(14)7-13(6-10)16-9-11-3-2-4-15-8-11;1-2/h4,6-7,12,16H,5,8-11H2,1-3H3,(H,17,19);2-8H,9H2,1H3;2H,1H3.
What are the key properties of 3-[(3-fluoro-5-methylphenoxy)methyl]pyridine;methanol;N-[3-[2-[methyl-(3-methylphenyl)sulfanylamino]ethylamino]propyl]acetamide?
3-[(3-fluoro-5-methylphenoxy)methyl]pyridine;methanol;N-[3-[2-[methyl-(3-methylphenyl)sulfanylamino]ethylamino]propyl]acetamide has a molecular weight of 544.74 g/mol, XLogP of 4.77, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-5-methylphenoxy)methyl]pyridine;methanol;N-[3-[2-[methyl-(3-methylphenyl)sulfanylamino]ethylamino]propyl]acetamide is sourced from PubChem (CID 143178369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).