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

C22H35IN4O — CID 111208423

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCC1=CCCCC1)NCc1cccc(CN2CCOCC2)c1.I
InChIInChI=1S/C22H34N4O.HI/c1-23-22(24-11-10-19-6-3-2-4-7-19)25-17-20-8-5-9-21(16-20)18-26-12-14-27-15-13-26;/h5-6,8-9,16H,2-4,7,10-15,17-18H2,1H3,(H2,23,24,25);1H
InChIKeyGITMLNNOVGWMCD-UHFFFAOYSA-N
MW498.45 g/mol
LogP3.69
Rot. Bonds7

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

1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111208423) has the molecular formula C22H35IN4O and a molecular weight of 498.45 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111208423
Molecular FormulaC22H35IN4O
Molecular Weight498.45 g/mol
Exact Mass498.19
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCC1=CCCCC1)NCc1cccc(CN2CCOCC2)c1.I
InChIInChI=1S/C22H34N4O.HI/c1-23-22(24-11-10-19-6-3-2-4-7-19)25-17-20-8-5-9-21(16-20)18-26-12-14-27-15-13-26;/h5-6,8-9,16H,2-4,7,10-15,17-18H2,1H3,(H2,23,24,25);1H
InChIKeyGITMLNNOVGWMCD-UHFFFAOYSA-N
XLogP3.69
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.45
LogP ≤ 53.69
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-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111208993
2-methyl-1-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416322
1-[2-(cyclohexen-1-yl)ethyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111208663
N-methyl-3-[2-[[N'-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111632066
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine
CID 111208460
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111396108
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111836159
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111793714
1-[2-(cyclohexen-1-yl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylguanidine
CID 111209446
1-[2-(cyclohexen-1-yl)ethyl]-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]urea
CID 30312311
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111208688
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine
CID 111793715

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111208423) is 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCC1=CCCCC1)NCc1cccc(CN2CCOCC2)c1.I.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is GITMLNNOVGWMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O.HI/c1-23-22(24-11-10-19-6-3-2-4-7-19)25-17-20-8-5-9-21(16-20)18-26-12-14-27-15-13-26;/h5-6,8-9,16H,2-4,7,10-15,17-18H2,1H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 498.45 g/mol, XLogP of 3.69, 7 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-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111208423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).