1-ethyl-2-[(3-methylcyclohexyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

C18H37IN4O — CID 110971650

IUPAC1-ethyl-2-[(3-methylcyclohexyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCC(C)C1)NCCCN1CCOCC1.I
InChIInChI=1S/C18H36N4O.HI/c1-3-19-18(21-15-17-7-4-6-16(2)14-17)20-8-5-9-22-10-12-23-13-11-22;/h16-17H,3-15H2,1-2H3,(H2,19,20,21);1H
InChIKeyQHEPCIPQNJKWHY-UHFFFAOYSA-N
MW452.43 g/mol
LogP2.71
Rot. Bonds7

About 1-ethyl-2-[(3-methylcyclohexyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

1-ethyl-2-[(3-methylcyclohexyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 110971650) has the molecular formula C18H37IN4O and a molecular weight of 452.43 g/mol. Its IUPAC name is 1-ethyl-2-[(3-methylcyclohexyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(3-methylcyclohexyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
PubChem CID110971650
Molecular FormulaC18H37IN4O
Molecular Weight452.43 g/mol
Exact Mass452.20
IUPAC Name1-ethyl-2-[(3-methylcyclohexyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCC(C)C1)NCCCN1CCOCC1.I
InChIInChI=1S/C18H36N4O.HI/c1-3-19-18(21-15-17-7-4-6-16(2)14-17)20-8-5-9-22-10-12-23-13-11-22;/h16-17H,3-15H2,1-2H3,(H2,19,20,21);1H
InChIKeyQHEPCIPQNJKWHY-UHFFFAOYSA-N
XLogP2.71
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 52.71
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(cyclopropylmethyl)-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111870289
1-ethyl-2-[(1-ethylpiperidin-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110971773
1-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110973048
1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111547706
1-ethyl-2-[(1-ethylpiperidin-3-yl)methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188328
1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 110972517
1-(4-ethoxybutyl)-3-ethyl-2-[(3-methylcyclohexyl)methyl]guanidine
CID 111944821
1-ethyl-3-[2-(3-methylcyclohexyl)ethyl]-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111558276
tert-butyl 4-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 110972060
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111136514
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111387565
1-ethyl-3-(2-morpholin-4-ylethyl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111188083

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-methylcyclohexyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(3-methylcyclohexyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 110971650) is 1-ethyl-2-[(3-methylcyclohexyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(3-methylcyclohexyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(3-methylcyclohexyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC1CCCC(C)C1)NCCCN1CCOCC1.I.
What is the InChIKey of 1-ethyl-2-[(3-methylcyclohexyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The InChIKey is QHEPCIPQNJKWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4O.HI/c1-3-19-18(21-15-17-7-4-6-16(2)14-17)20-8-5-9-22-10-12-23-13-11-22;/h16-17H,3-15H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-[(3-methylcyclohexyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
1-ethyl-2-[(3-methylcyclohexyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 452.43 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-methylcyclohexyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 110971650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).