N-benzyl-3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N-methylpropanamide;hydroiodide

C22H37IN4O2S — CID 109439878

IUPACN-benzyl-3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N-methylpropanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)N(C)Cc1ccccc1)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C22H36N4O2S.HI/c1-4-23-22(25-19-12-9-13-20(16-19)29(28)5-2)24-15-14-21(27)26(3)17-18-10-7-6-8-11-18;/h6-8,10-11,19-20H,4-5,9,12-17H2,1-3H3,(H2,23,24,25);1H
InChIKeyVSTHSWMKUYUNAV-UHFFFAOYSA-N
MW548.54 g/mol
LogP3.29
Rot. Bonds9

About N-benzyl-3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N-methylpropanamide;hydroiodide

N-benzyl-3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N-methylpropanamide;hydroiodide (PubChem CID 109439878) has the molecular formula C22H37IN4O2S and a molecular weight of 548.54 g/mol. Its IUPAC name is N-benzyl-3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N-methylpropanamide;hydroiodide.

Molecular Properties

Compound NameN-benzyl-3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N-methylpropanamide;hydroiodide
PubChem CID109439878
Molecular FormulaC22H37IN4O2S
Molecular Weight548.54 g/mol
Exact Mass548.17
IUPAC NameN-benzyl-3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N-methylpropanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)N(C)Cc1ccccc1)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C22H36N4O2S.HI/c1-4-23-22(25-19-12-9-13-20(16-19)29(28)5-2)24-15-14-21(27)26(3)17-18-10-7-6-8-11-18;/h6-8,10-11,19-20H,4-5,9,12-17H2,1-3H3,(H2,23,24,25);1H
InChIKeyVSTHSWMKUYUNAV-UHFFFAOYSA-N
XLogP3.29
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.54
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propanamide;hydroiodide
CID 109437320
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-phenylmethoxybutyl)guanidine
CID 109439895
N-benzyl-3-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-N-methylpropanamide;hydroiodide
CID 111018714
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-phenoxybutyl)guanidine
CID 109439813
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109440384
2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109439786
N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide
CID 109437920
2-chloro-N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]benzamide;hydroiodide
CID 109438672
N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-2-hydroxybenzamide
CID 109440895
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(2-fluorophenyl)sulfonylethyl]guanidine;hydroiodide
CID 109440314
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-hydroxyphenyl)methyl]guanidine
CID 109438577
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 109440408

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N-methylpropanamide;hydroiodide?
The IUPAC name of N-benzyl-3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N-methylpropanamide;hydroiodide (CID 109439878) is N-benzyl-3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N-methylpropanamide;hydroiodide.
What is the SMILES notation for N-benzyl-3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N-methylpropanamide;hydroiodide?
The canonical SMILES for N-benzyl-3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N-methylpropanamide;hydroiodide is CCN/C(=N\CCC(=O)N(C)Cc1ccccc1)NC1CCCC(S(=O)CC)C1.I.
What is the InChIKey of N-benzyl-3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N-methylpropanamide;hydroiodide?
The InChIKey is VSTHSWMKUYUNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2S.HI/c1-4-23-22(25-19-12-9-13-20(16-19)29(28)5-2)24-15-14-21(27)26(3)17-18-10-7-6-8-11-18;/h6-8,10-11,19-20H,4-5,9,12-17H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of N-benzyl-3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N-methylpropanamide;hydroiodide?
N-benzyl-3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N-methylpropanamide;hydroiodide has a molecular weight of 548.54 g/mol, XLogP of 3.29, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N-methylpropanamide;hydroiodide is sourced from PubChem (CID 109439878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).