3-[4-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]-N'-[(E)-2-(trimethyl-λ4-sulfanyl)ethoxymethyliminomethyl]benzenecarboximidamide

C29H44N4OS — CID 143629508

IUPAC3-[4-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]-N'-[(E)-2-(trimethyl-λ4-sulfanyl)ethoxymethyliminomethyl]benzenecarboximidamide
SMILESCC1(C)CCC(NCc2ccc(-c3cccc(/C(N)=N/C=N/COCCS(C)(C)C)c3)cc2)CC1
InChIInChI=1S/C29H44N4OS/c1-29(2)15-13-27(14-16-29)32-20-23-9-11-24(12-10-23)25-7-6-8-26(19-25)28(30)33-21-31-22-34-17-18-35(3,4)5/h6-12,19,21,27,32H,13-18,20,22H2,1-5H3,(H2,30,31,33)
InChIKeyNMKKZLCWKUBPNY-UHFFFAOYSA-N
MW496.77 g/mol
LogP5.81
Rot. Bonds11

About 3-[4-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]-N'-[(E)-2-(trimethyl-λ4-sulfanyl)ethoxymethyliminomethyl]benzenecarboximidamide

3-[4-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]-N'-[(E)-2-(trimethyl-λ4-sulfanyl)ethoxymethyliminomethyl]benzenecarboximidamide (PubChem CID 143629508) has the molecular formula C29H44N4OS and a molecular weight of 496.77 g/mol. Its IUPAC name is 3-[4-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]-N'-[(E)-2-(trimethyl-λ4-sulfanyl)ethoxymethyliminomethyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[4-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]-N'-[(E)-2-(trimethyl-λ4-sulfanyl)ethoxymethyliminomethyl]benzenecarboximidamide
PubChem CID143629508
Molecular FormulaC29H44N4OS
Molecular Weight496.77 g/mol
Exact Mass496.32
IUPAC Name3-[4-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]-N'-[(E)-2-(trimethyl-λ4-sulfanyl)ethoxymethyliminomethyl]benzenecarboximidamide
SMILESCC1(C)CCC(NCc2ccc(-c3cccc(/C(N)=N/C=N/COCCS(C)(C)C)c3)cc2)CC1
InChIInChI=1S/C29H44N4OS/c1-29(2)15-13-27(14-16-29)32-20-23-9-11-24(12-10-23)25-7-6-8-26(19-25)28(30)33-21-31-22-34-17-18-35(3,4)5/h6-12,19,21,27,32H,13-18,20,22H2,1-5H3,(H2,30,31,33)
InChIKeyNMKKZLCWKUBPNY-UHFFFAOYSA-N
XLogP5.81
TPSA72.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.77
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]-N'-[(E)-2-(trimethyl-λ4-sulfanyl)ethoxymethyliminomethyl]benzenecarboximidamide?
The IUPAC name of 3-[4-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]-N'-[(E)-2-(trimethyl-λ4-sulfanyl)ethoxymethyliminomethyl]benzenecarboximidamide (CID 143629508) is 3-[4-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]-N'-[(E)-2-(trimethyl-λ4-sulfanyl)ethoxymethyliminomethyl]benzenecarboximidamide.
What is the SMILES notation for 3-[4-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]-N'-[(E)-2-(trimethyl-λ4-sulfanyl)ethoxymethyliminomethyl]benzenecarboximidamide?
The canonical SMILES for 3-[4-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]-N'-[(E)-2-(trimethyl-λ4-sulfanyl)ethoxymethyliminomethyl]benzenecarboximidamide is CC1(C)CCC(NCc2ccc(-c3cccc(/C(N)=N/C=N/COCCS(C)(C)C)c3)cc2)CC1.
What is the InChIKey of 3-[4-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]-N'-[(E)-2-(trimethyl-λ4-sulfanyl)ethoxymethyliminomethyl]benzenecarboximidamide?
The InChIKey is NMKKZLCWKUBPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N4OS/c1-29(2)15-13-27(14-16-29)32-20-23-9-11-24(12-10-23)25-7-6-8-26(19-25)28(30)33-21-31-22-34-17-18-35(3,4)5/h6-12,19,21,27,32H,13-18,20,22H2,1-5H3,(H2,30,31,33).
What are the key properties of 3-[4-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]-N'-[(E)-2-(trimethyl-λ4-sulfanyl)ethoxymethyliminomethyl]benzenecarboximidamide?
3-[4-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]-N'-[(E)-2-(trimethyl-λ4-sulfanyl)ethoxymethyliminomethyl]benzenecarboximidamide has a molecular weight of 496.77 g/mol, XLogP of 5.81, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]-N'-[(E)-2-(trimethyl-λ4-sulfanyl)ethoxymethyliminomethyl]benzenecarboximidamide is sourced from PubChem (CID 143629508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).