2-methyl-1-(2-methyl-3-morpholin-4-ylpropyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide

C17H37IN4O2 — CID 111840064

IUPAC2-methyl-1-(2-methyl-3-morpholin-4-ylpropyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC(C)C)NCC(C)CN1CCOCC1.I
InChIInChI=1S/C17H36N4O2.HI/c1-15(2)14-23-9-5-6-19-17(18-4)20-12-16(3)13-21-7-10-22-11-8-21;/h15-16H,5-14H2,1-4H3,(H2,18,19,20);1H
InChIKeyDJJMOUJIVZWLLW-UHFFFAOYSA-N
MW456.41 g/mol
LogP1.80
Rot. Bonds10

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

2-methyl-1-(2-methyl-3-morpholin-4-ylpropyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide (PubChem CID 111840064) has the molecular formula C17H37IN4O2 and a molecular weight of 456.41 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-3-morpholin-4-ylpropyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-3-morpholin-4-ylpropyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
PubChem CID111840064
Molecular FormulaC17H37IN4O2
Molecular Weight456.41 g/mol
Exact Mass456.20
IUPAC Name2-methyl-1-(2-methyl-3-morpholin-4-ylpropyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC(C)C)NCC(C)CN1CCOCC1.I
InChIInChI=1S/C17H36N4O2.HI/c1-15(2)14-23-9-5-6-19-17(18-4)20-12-16(3)13-21-7-10-22-11-8-21;/h15-16H,5-14H2,1-4H3,(H2,18,19,20);1H
InChIKeyDJJMOUJIVZWLLW-UHFFFAOYSA-N
XLogP1.80
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.41
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methyl-1-(2-methyl-3-piperidin-1-ylpropyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401004
1-butyl-2-methyl-3-(2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111835246
2-methyl-1-(2-methyl-3-morpholin-4-ylpropyl)-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111840550
2-methyl-1-(2-methyl-3-morpholin-4-ylpropyl)-3-(2-methylpropyl)guanidine
CID 111835613
2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644041
2-methyl-1-(2-methyl-3-piperidin-1-ylpropyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643191
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642794
1-(1-methoxypropan-2-yl)-2-methyl-3-(2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111836738
1-(3-ethoxypropyl)-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine
CID 111223155
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111391300
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111283598
2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401712

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-3-morpholin-4-ylpropyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-methyl-3-morpholin-4-ylpropyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide (CID 111840064) is 2-methyl-1-(2-methyl-3-morpholin-4-ylpropyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-methyl-3-morpholin-4-ylpropyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-methyl-3-morpholin-4-ylpropyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCOCC(C)C)NCC(C)CN1CCOCC1.I.
What is the InChIKey of 2-methyl-1-(2-methyl-3-morpholin-4-ylpropyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The InChIKey is DJJMOUJIVZWLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N4O2.HI/c1-15(2)14-23-9-5-6-19-17(18-4)20-12-16(3)13-21-7-10-22-11-8-21;/h15-16H,5-14H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 2-methyl-1-(2-methyl-3-morpholin-4-ylpropyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
2-methyl-1-(2-methyl-3-morpholin-4-ylpropyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide has a molecular weight of 456.41 g/mol, XLogP of 1.80, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-3-morpholin-4-ylpropyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111840064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).