2-methyl-N-[[4-(2-methyl-1-methylsulfanylprop-1-enyl)phenyl]methyl]hexanamide

C19H29NOS — CID 176695844

IUPAC2-methyl-N-[[4-(2-methyl-1-methylsulfanylprop-1-enyl)phenyl]methyl]hexanamide
SMILESCCCCC(C)C(=O)NCc1ccc(C(SC)=C(C)C)cc1
InChIInChI=1S/C19H29NOS/c1-6-7-8-15(4)19(21)20-13-16-9-11-17(12-10-16)18(22-5)14(2)3/h9-12,15H,6-8,13H2,1-5H3,(H,20,21)
InChIKeyOBAKTIMUAZOESK-UHFFFAOYSA-N
MW319.51 g/mol
LogP5.24
Rot. Bonds8

About 2-methyl-N-[[4-(2-methyl-1-methylsulfanylprop-1-enyl)phenyl]methyl]hexanamide

2-methyl-N-[[4-(2-methyl-1-methylsulfanylprop-1-enyl)phenyl]methyl]hexanamide (PubChem CID 176695844) has the molecular formula C19H29NOS and a molecular weight of 319.51 g/mol. Its IUPAC name is 2-methyl-N-[[4-(2-methyl-1-methylsulfanylprop-1-enyl)phenyl]methyl]hexanamide.

Molecular Properties

Compound Name2-methyl-N-[[4-(2-methyl-1-methylsulfanylprop-1-enyl)phenyl]methyl]hexanamide
PubChem CID176695844
Molecular FormulaC19H29NOS
Molecular Weight319.51 g/mol
Exact Mass319.20
IUPAC Name2-methyl-N-[[4-(2-methyl-1-methylsulfanylprop-1-enyl)phenyl]methyl]hexanamide
SMILESCCCCC(C)C(=O)NCc1ccc(C(SC)=C(C)C)cc1
InChIInChI=1S/C19H29NOS/c1-6-7-8-15(4)19(21)20-13-16-9-11-17(12-10-16)18(22-5)14(2)3/h9-12,15H,6-8,13H2,1-5H3,(H,20,21)
InChIKeyOBAKTIMUAZOESK-UHFFFAOYSA-N
XLogP5.24
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.51
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-aminophenyl)methyl]-2-methylpentanamide
CID 60891259
(2R)-2-methyl-N-[(4-methyl-3-methylsulfonylphenyl)methyl]hexanamide
CID 100728748
N-[[4-(2-methyl-1-methylsulfanylprop-1-enyl)phenyl]methyl]formamide
CID 156886658
N-[(3-methoxyphenyl)methyl]-2-methylhexanamide
CID 163830422
6-amino-2-methyl-N-[(4-propan-2-ylphenyl)methyl]heptanamide
CID 65291164
(2S)-2-amino-N-[(4-hydroxyphenyl)methyl]hexanamide
CID 67015275
4-[[[3-(ethylamino)-2-methylpropanoyl]amino]methyl]benzoic acid
CID 62838380
5-amino-N-[[4-(dimethylamino)phenyl]methyl]-2-methylpentanamide
CID 104684743
(2R)-N-[(4-fluorophenyl)methyl]-2-methylbutanamide
CID 94606450
4-[4-[(2-methylpentanoylamino)methyl]phenoxy]butanoic acid
CID 119247320
N-[[4-(chloromethyl)phenyl]methyl]-2-ethylhexanamide
CID 107233438
3-chloro-N-[(4-hydroxyphenyl)methyl]-2-methylpropanamide
CID 114331641

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[4-(2-methyl-1-methylsulfanylprop-1-enyl)phenyl]methyl]hexanamide?
The IUPAC name of 2-methyl-N-[[4-(2-methyl-1-methylsulfanylprop-1-enyl)phenyl]methyl]hexanamide (CID 176695844) is 2-methyl-N-[[4-(2-methyl-1-methylsulfanylprop-1-enyl)phenyl]methyl]hexanamide.
What is the SMILES notation for 2-methyl-N-[[4-(2-methyl-1-methylsulfanylprop-1-enyl)phenyl]methyl]hexanamide?
The canonical SMILES for 2-methyl-N-[[4-(2-methyl-1-methylsulfanylprop-1-enyl)phenyl]methyl]hexanamide is CCCCC(C)C(=O)NCc1ccc(C(SC)=C(C)C)cc1.
What is the InChIKey of 2-methyl-N-[[4-(2-methyl-1-methylsulfanylprop-1-enyl)phenyl]methyl]hexanamide?
The InChIKey is OBAKTIMUAZOESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NOS/c1-6-7-8-15(4)19(21)20-13-16-9-11-17(12-10-16)18(22-5)14(2)3/h9-12,15H,6-8,13H2,1-5H3,(H,20,21).
What are the key properties of 2-methyl-N-[[4-(2-methyl-1-methylsulfanylprop-1-enyl)phenyl]methyl]hexanamide?
2-methyl-N-[[4-(2-methyl-1-methylsulfanylprop-1-enyl)phenyl]methyl]hexanamide has a molecular weight of 319.51 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[4-(2-methyl-1-methylsulfanylprop-1-enyl)phenyl]methyl]hexanamide is sourced from PubChem (CID 176695844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).