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

C16H31IN4O2 — CID 111937506

IUPAC2-methyl-1-(2-methylcyclopropyl)-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCC(C1CCOC1)N1CCOCC1)NC1CC1C.I
InChIInChI=1S/C16H30N4O2.HI/c1-12-9-14(12)19-16(17-2)18-10-15(13-3-6-22-11-13)20-4-7-21-8-5-20;/h12-15H,3-11H2,1-2H3,(H2,17,18,19);1H
InChIKeyAISUBNDREASCOB-UHFFFAOYSA-N
MW438.35 g/mol
LogP0.92
Rot. Bonds5

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

2-methyl-1-(2-methylcyclopropyl)-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111937506) has the molecular formula C16H31IN4O2 and a molecular weight of 438.35 g/mol. Its IUPAC name is 2-methyl-1-(2-methylcyclopropyl)-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-methylcyclopropyl)-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide
PubChem CID111937506
Molecular FormulaC16H31IN4O2
Molecular Weight438.35 g/mol
Exact Mass438.15
IUPAC Name2-methyl-1-(2-methylcyclopropyl)-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCC(C1CCOC1)N1CCOCC1)NC1CC1C.I
InChIInChI=1S/C16H30N4O2.HI/c1-12-9-14(12)19-16(17-2)18-10-15(13-3-6-22-11-13)20-4-7-21-8-5-20;/h12-15H,3-11H2,1-2H3,(H2,17,18,19);1H
InChIKeyAISUBNDREASCOB-UHFFFAOYSA-N
XLogP0.92
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.35
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1-adamantylmethyl)-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide
CID 111255352
1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide
CID 109482441
2-methyl-1-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326635
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide
CID 111865217
1-(3-cyclohexyloxypropyl)-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine
CID 111397882
2-methyl-1-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-(3-phenylsulfanylpropyl)guanidine
CID 111288827
cis-(1S,2R)-2-methyl-N-[3-[[(2S)-2-morpholin-4-yl-2-[(3S)-oxolan-3-yl]ethyl]amino]-3-oxopropyl]cyclopropane-1-carboxamide
CID 124738964
2-methyl-1-(2-methylcyclopropyl)-3-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111962500
1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111961619
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide
CID 111399760
1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111963706
1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111961881

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylcyclopropyl)-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-methylcyclopropyl)-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide (CID 111937506) is 2-methyl-1-(2-methylcyclopropyl)-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-methylcyclopropyl)-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-methylcyclopropyl)-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide is C/N=C(/NCC(C1CCOC1)N1CCOCC1)NC1CC1C.I.
What is the InChIKey of 2-methyl-1-(2-methylcyclopropyl)-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide?
The InChIKey is AISUBNDREASCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O2.HI/c1-12-9-14(12)19-16(17-2)18-10-15(13-3-6-22-11-13)20-4-7-21-8-5-20;/h12-15H,3-11H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 2-methyl-1-(2-methylcyclopropyl)-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide?
2-methyl-1-(2-methylcyclopropyl)-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 438.35 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylcyclopropyl)-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111937506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).