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

C18H35IN4O — CID 111209149

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC1=CCCCC1)NCC(C)(C)N1CCOCC1.I
InChIInChI=1S/C18H34N4O.HI/c1-18(2,22-11-13-23-14-12-22)15-21-17(19-3)20-10-9-16-7-5-4-6-8-16;/h7H,4-6,8-15H2,1-3H3,(H2,19,20,21);1H
InChIKeyRSSVCUBEWPOMLE-UHFFFAOYSA-N
MW450.41 g/mol
LogP2.77
Rot. Bonds6

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

1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111209149) has the molecular formula C18H35IN4O and a molecular weight of 450.41 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
PubChem CID111209149
Molecular FormulaC18H35IN4O
Molecular Weight450.41 g/mol
Exact Mass450.19
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC1=CCCCC1)NCC(C)(C)N1CCOCC1.I
InChIInChI=1S/C18H34N4O.HI/c1-18(2,22-11-13-23-14-12-22)15-21-17(19-3)20-10-9-16-7-5-4-6-8-16;/h7H,4-6,8-15H2,1-3H3,(H2,19,20,21);1H
InChIKeyRSSVCUBEWPOMLE-UHFFFAOYSA-N
XLogP2.77
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.41
LogP ≤ 52.77
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111209741
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111196914
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111208993
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111836159
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-(2-naphthalen-1-ylethyl)guanidine;hydroiodide
CID 111314857
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111136999
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111208423
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111178396
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111315308
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111214463
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111315935
1-hexyl-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111161052

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111209149) is 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide is C/N=C(\NCCC1=CCCCC1)NCC(C)(C)N1CCOCC1.I.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The InChIKey is RSSVCUBEWPOMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O.HI/c1-18(2,22-11-13-23-14-12-22)15-21-17(19-3)20-10-9-16-7-5-4-6-8-16;/h7H,4-6,8-15H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 450.41 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111209149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).