1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide

C19H37IN4O — CID 111314357

IUPAC1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCC1CC2CCC1C2)NCC(C)(C)N1CCOCC1.I
InChIInChI=1S/C19H36N4O.HI/c1-19(2,23-8-10-24-11-9-23)14-22-18(20-3)21-7-6-17-13-15-4-5-16(17)12-15;/h15-17H,4-14H2,1-3H3,(H2,20,21,22);1H
InChIKeyWTTLRKWHXCYISA-UHFFFAOYSA-N
MW464.44 g/mol
LogP2.71
Rot. Bonds6

About 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide

1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111314357) has the molecular formula C19H37IN4O and a molecular weight of 464.44 g/mol. Its IUPAC name is 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
PubChem CID111314357
Molecular FormulaC19H37IN4O
Molecular Weight464.44 g/mol
Exact Mass464.20
IUPAC Name1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCC1CC2CCC1C2)NCC(C)(C)N1CCOCC1.I
InChIInChI=1S/C19H36N4O.HI/c1-19(2,23-8-10-24-11-9-23)14-22-18(20-3)21-7-6-17-13-15-4-5-16(17)12-15;/h15-17H,4-14H2,1-3H3,(H2,20,21,22);1H
InChIKeyWTTLRKWHXCYISA-UHFFFAOYSA-N
XLogP2.71
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.44
LogP ≤ 52.71
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'}

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Related Compounds

1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111784276
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111315911
1-hexyl-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111161052
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111784225
1-(5,5-dimethylhexyl)-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111315930
2-methyl-1-[(4-methylcyclohexyl)methyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111313640
2-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]propanamide
CID 111314282
2-methyl-1-(5-methylhexyl)-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111579591
1-(2-bicyclo[2.2.1]heptanyl)-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea
CID 18282847
1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111315120
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111315389
1-(4-cycloheptyloxybutyl)-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111765401

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111314357) is 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide is C/N=C(/NCCC1CC2CCC1C2)NCC(C)(C)N1CCOCC1.I.
What is the InChIKey of 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The InChIKey is WTTLRKWHXCYISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4O.HI/c1-19(2,23-8-10-24-11-9-23)14-22-18(20-3)21-7-6-17-13-15-4-5-16(17)12-15;/h15-17H,4-14H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?
1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 464.44 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111314357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).