1-(3-cyclohexyloxypropyl)-3-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methylguanidine;hydroiodide

C20H39IN4O — CID 111397437

IUPAC1-(3-cyclohexyloxypropyl)-3-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCCOC1CCCCC1)NCCN(CC1CC1)C1CC1.I
InChIInChI=1S/C20H38N4O.HI/c1-21-20(22-12-5-15-25-19-6-3-2-4-7-19)23-13-14-24(18-10-11-18)16-17-8-9-17;/h17-19H,2-16H2,1H3,(H2,21,22,23);1H
InChIKeyCLCOJUQZFMDHFZ-UHFFFAOYSA-N
MW478.46 g/mol
LogP3.38
Rot. Bonds11

About 1-(3-cyclohexyloxypropyl)-3-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methylguanidine;hydroiodide

1-(3-cyclohexyloxypropyl)-3-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111397437) has the molecular formula C20H39IN4O and a molecular weight of 478.46 g/mol. Its IUPAC name is 1-(3-cyclohexyloxypropyl)-3-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-cyclohexyloxypropyl)-3-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methylguanidine;hydroiodide
PubChem CID111397437
Molecular FormulaC20H39IN4O
Molecular Weight478.46 g/mol
Exact Mass478.22
IUPAC Name1-(3-cyclohexyloxypropyl)-3-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCCOC1CCCCC1)NCCN(CC1CC1)C1CC1.I
InChIInChI=1S/C20H38N4O.HI/c1-21-20(22-12-5-15-25-19-6-3-2-4-7-19)23-13-14-24(18-10-11-18)16-17-8-9-17;/h17-19H,2-16H2,1H3,(H2,21,22,23);1H
InChIKeyCLCOJUQZFMDHFZ-UHFFFAOYSA-N
XLogP3.38
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.46
LogP ≤ 53.38
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-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111405274
1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-pentylguanidine
CID 111130336
1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111370668
1-(3-cyclohexyloxypropyl)-2-methyl-3-(2-methylpropyl)guanidine
CID 111178790
1-(3-cyclohexyloxypropyl)-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111397047
1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111387186
1-(3-cyclopentyloxypropyl)-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine
CID 111692188
1-(3-cyclohexyloxypropyl)-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111398101
1-(3-cyclohexyloxypropyl)-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine
CID 111396927
1-(3-cyclohexyloxypropyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111398059
1-(3-cyclohexyloxypropyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111397727
1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111006245

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexyloxypropyl)-3-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(3-cyclohexyloxypropyl)-3-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methylguanidine;hydroiodide (CID 111397437) is 1-(3-cyclohexyloxypropyl)-3-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(3-cyclohexyloxypropyl)-3-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(3-cyclohexyloxypropyl)-3-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCCOC1CCCCC1)NCCN(CC1CC1)C1CC1.I.
What is the InChIKey of 1-(3-cyclohexyloxypropyl)-3-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is CLCOJUQZFMDHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O.HI/c1-21-20(22-12-5-15-25-19-6-3-2-4-7-19)23-13-14-24(18-10-11-18)16-17-8-9-17;/h17-19H,2-16H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-(3-cyclohexyloxypropyl)-3-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methylguanidine;hydroiodide?
1-(3-cyclohexyloxypropyl)-3-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 478.46 g/mol, XLogP of 3.38, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexyloxypropyl)-3-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111397437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).