1-[3-[cyclohexyl(methyl)amino]propyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide

C17H37IN4O — CID 111606650

IUPAC1-[3-[cyclohexyl(methyl)amino]propyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCCN(C)C1CCCCC1)NCC(C)(C)OC.I
InChIInChI=1S/C17H36N4O.HI/c1-17(2,22-5)14-20-16(18-3)19-12-9-13-21(4)15-10-7-6-8-11-15;/h15H,6-14H2,1-5H3,(H2,18,19,20);1H
InChIKeyWHMQCXUVFAFPAX-UHFFFAOYSA-N
MW440.41 g/mol
LogP2.85
Rot. Bonds8

About 1-[3-[cyclohexyl(methyl)amino]propyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide

1-[3-[cyclohexyl(methyl)amino]propyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide (PubChem CID 111606650) has the molecular formula C17H37IN4O and a molecular weight of 440.41 g/mol. Its IUPAC name is 1-[3-[cyclohexyl(methyl)amino]propyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-[cyclohexyl(methyl)amino]propyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
PubChem CID111606650
Molecular FormulaC17H37IN4O
Molecular Weight440.41 g/mol
Exact Mass440.20
IUPAC Name1-[3-[cyclohexyl(methyl)amino]propyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCCN(C)C1CCCCC1)NCC(C)(C)OC.I
InChIInChI=1S/C17H36N4O.HI/c1-17(2,22-5)14-20-16(18-3)19-12-9-13-21(4)15-10-7-6-8-11-15;/h15H,6-14H2,1-5H3,(H2,18,19,20);1H
InChIKeyWHMQCXUVFAFPAX-UHFFFAOYSA-N
XLogP2.85
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111227628
1-[3-[cyclohexyl(methyl)amino]propyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111651945
1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111315120
1-(3-cyclopentyloxypropyl)-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
CID 111607727
1-[2-[cyclopentyl(methyl)amino]ethyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111838104
1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376971
1-[3-[cyclohexyl(methyl)amino]propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111202245
1-[3-(cyclopropylmethoxy)propyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111608226
1-[3-(azepan-1-yl)propyl]-3-[2-[cyclopentyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111838196
1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940680
1-(2-methoxy-2-methylpropyl)-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide
CID 111607254
4-[[[N-[3-[cyclohexyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874688

Frequently Asked Questions

What is the IUPAC name of 1-[3-[cyclohexyl(methyl)amino]propyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-[cyclohexyl(methyl)amino]propyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide (CID 111606650) is 1-[3-[cyclohexyl(methyl)amino]propyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-[cyclohexyl(methyl)amino]propyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-[cyclohexyl(methyl)amino]propyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide is C/N=C(/NCCCN(C)C1CCCCC1)NCC(C)(C)OC.I.
What is the InChIKey of 1-[3-[cyclohexyl(methyl)amino]propyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide?
The InChIKey is WHMQCXUVFAFPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N4O.HI/c1-17(2,22-5)14-20-16(18-3)19-12-9-13-21(4)15-10-7-6-8-11-15;/h15H,6-14H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of 1-[3-[cyclohexyl(methyl)amino]propyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide?
1-[3-[cyclohexyl(methyl)amino]propyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide has a molecular weight of 440.41 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[cyclohexyl(methyl)amino]propyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111606650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).