N-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]cyclobutanecarboxamide;hydroiodide

C19H37IN4O2S — CID 109437114

IUPACN-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]cyclobutanecarboxamide;hydroiodide
SMILESCCN/C(=N\CCCNC(=O)C1CCC1)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C19H36N4O2S.HI/c1-3-20-19(22-13-7-12-21-18(24)15-8-5-9-15)23-16-10-6-11-17(14-16)26(25)4-2;/h15-17H,3-14H2,1-2H3,(H,21,24)(H2,20,22,23);1H
InChIKeyCLZXXSZSGZUQTO-UHFFFAOYSA-N
MW512.50 g/mol
LogP2.55
Rot. Bonds9

About N-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]cyclobutanecarboxamide;hydroiodide

N-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]cyclobutanecarboxamide;hydroiodide (PubChem CID 109437114) has the molecular formula C19H37IN4O2S and a molecular weight of 512.50 g/mol. Its IUPAC name is N-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]cyclobutanecarboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]cyclobutanecarboxamide;hydroiodide
PubChem CID109437114
Molecular FormulaC19H37IN4O2S
Molecular Weight512.50 g/mol
Exact Mass512.17
IUPAC NameN-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]cyclobutanecarboxamide;hydroiodide
SMILESCCN/C(=N\CCCNC(=O)C1CCC1)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C19H36N4O2S.HI/c1-3-20-19(22-13-7-12-21-18(24)15-8-5-9-15)23-16-10-6-11-17(14-16)26(25)4-2;/h15-17H,3-14H2,1-2H3,(H,21,24)(H2,20,22,23);1H
InChIKeyCLZXXSZSGZUQTO-UHFFFAOYSA-N
XLogP2.55
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.50
LogP ≤ 52.55
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'}

Analyze N-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]cyclobutanecarboxamide;hydroiodide with MolForge

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Related Compounds

N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]cyclopropanecarboxamide
CID 109438003
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine
CID 109439917
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 109437230
N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109438506
N-ethyl-2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]acetamide;hydroiodide
CID 109437984
N-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]thiophene-2-carboxamide
CID 109438019
N-ethyl-2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]acetamide
CID 109437985
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-methylbutyl)guanidine
CID 109438691
1-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]piperidine-3-carboxamide
CID 109440997
2-(5-cyclohexyloxypentyl)-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109437886
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(2-methoxyethoxy)ethyl]guanidine
CID 109438081
2-[3-(2-chlorophenyl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
CID 109440285

Frequently Asked Questions

What is the IUPAC name of N-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]cyclobutanecarboxamide;hydroiodide?
The IUPAC name of N-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]cyclobutanecarboxamide;hydroiodide (CID 109437114) is N-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]cyclobutanecarboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]cyclobutanecarboxamide;hydroiodide?
The canonical SMILES for N-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]cyclobutanecarboxamide;hydroiodide is CCN/C(=N\CCCNC(=O)C1CCC1)NC1CCCC(S(=O)CC)C1.I.
What is the InChIKey of N-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]cyclobutanecarboxamide;hydroiodide?
The InChIKey is CLZXXSZSGZUQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4O2S.HI/c1-3-20-19(22-13-7-12-21-18(24)15-8-5-9-15)23-16-10-6-11-17(14-16)26(25)4-2;/h15-17H,3-14H2,1-2H3,(H,21,24)(H2,20,22,23);1H.
What are the key properties of N-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]cyclobutanecarboxamide;hydroiodide?
N-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]cyclobutanecarboxamide;hydroiodide has a molecular weight of 512.50 g/mol, XLogP of 2.55, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]cyclobutanecarboxamide;hydroiodide is sourced from PubChem (CID 109437114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).