N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide

C20H32FIN4O2S — CID 109437920

IUPACN-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)c1ccccc1F)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C20H31FN4O2S.HI/c1-3-22-20(25-15-8-7-9-16(14-15)28(27)4-2)24-13-12-23-19(26)17-10-5-6-11-18(17)21;/h5-6,10-11,15-16H,3-4,7-9,12-14H2,1-2H3,(H,23,26)(H2,22,24,25);1H
InChIKeyCGPWIDJGJQDKGM-UHFFFAOYSA-N
MW538.47 g/mol
LogP2.81
Rot. Bonds8

About N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide

N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide (PubChem CID 109437920) has the molecular formula C20H32FIN4O2S and a molecular weight of 538.47 g/mol. Its IUPAC name is N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide
PubChem CID109437920
Molecular FormulaC20H32FIN4O2S
Molecular Weight538.47 g/mol
Exact Mass538.13
IUPAC NameN-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)c1ccccc1F)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C20H31FN4O2S.HI/c1-3-22-20(25-15-8-7-9-16(14-15)28(27)4-2)24-13-12-23-19(26)17-10-5-6-11-18(17)21;/h5-6,10-11,15-16H,3-4,7-9,12-14H2,1-2H3,(H,23,26)(H2,22,24,25);1H
InChIKeyCGPWIDJGJQDKGM-UHFFFAOYSA-N
XLogP2.81
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.47
LogP ≤ 52.81
H-Bond Donors ≤ 53
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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
N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109438506
N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]cyclopropanecarboxamide
CID 109438003
N-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]thiophene-2-carboxamide
CID 109438019
N-benzyl-3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propanamide;hydroiodide
CID 109437320
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-phenoxybutyl)guanidine
CID 109439813
2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109440870
2-[2-(3-bromo-4-fluorophenyl)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109439794
2-chloro-N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 109438257
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(3-fluorophenoxy)ethyl]guanidine
CID 109438619

Frequently Asked Questions

What is the IUPAC name of N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide?
The IUPAC name of N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide (CID 109437920) is N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide.
What is the SMILES notation for N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide?
The canonical SMILES for N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide is CCN/C(=N\CCNC(=O)c1ccccc1F)NC1CCCC(S(=O)CC)C1.I.
What is the InChIKey of N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide?
The InChIKey is CGPWIDJGJQDKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FN4O2S.HI/c1-3-22-20(25-15-8-7-9-16(14-15)28(27)4-2)24-13-12-23-19(26)17-10-5-6-11-18(17)21;/h5-6,10-11,15-16H,3-4,7-9,12-14H2,1-2H3,(H,23,26)(H2,22,24,25);1H.
What are the key properties of N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide?
N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide has a molecular weight of 538.47 g/mol, XLogP of 2.81, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide is sourced from PubChem (CID 109437920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).