1-(3-imidazol-1-ylpropyl)-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide

C20H37IN6 — CID 111292346

IUPAC1-(3-imidazol-1-ylpropyl)-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCn1ccnc1)NCC1(N2CCCCC2)CCCCC1.I
InChIInChI=1S/C20H36N6.HI/c1-21-19(23-11-8-13-25-16-12-22-18-25)24-17-20(9-4-2-5-10-20)26-14-6-3-7-15-26;/h12,16,18H,2-11,13-15,17H2,1H3,(H2,21,23,24);1H
InChIKeySRJGYXNMKHJKHU-UHFFFAOYSA-N
MW488.46 g/mol
LogP3.24
Rot. Bonds7

About 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide

1-(3-imidazol-1-ylpropyl)-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide (PubChem CID 111292346) has the molecular formula C20H37IN6 and a molecular weight of 488.46 g/mol. Its IUPAC name is 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-imidazol-1-ylpropyl)-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
PubChem CID111292346
Molecular FormulaC20H37IN6
Molecular Weight488.46 g/mol
Exact Mass488.21
IUPAC Name1-(3-imidazol-1-ylpropyl)-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCn1ccnc1)NCC1(N2CCCCC2)CCCCC1.I
InChIInChI=1S/C20H36N6.HI/c1-21-19(23-11-8-13-25-16-12-22-18-25)24-17-20(9-4-2-5-10-20)26-14-6-3-7-15-26;/h12,16,18H,2-11,13-15,17H2,1H3,(H2,21,23,24);1H
InChIKeySRJGYXNMKHJKHU-UHFFFAOYSA-N
XLogP3.24
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.46
LogP ≤ 53.24
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-[4-(4-methylpiperazin-1-yl)butyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111292506
1-cyclohexyl-3-(3-imidazol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 110958079
2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine
CID 111906507
1-(3-imidazol-1-ylpropyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 111557053
1-(3-imidazol-1-ylpropyl)-2-methyl-3-nonylguanidine
CID 111386093
1-(3-imidazol-1-ylpropyl)-3-(3-methoxypropyl)-2-methylguanidine
CID 110974967
1-(3-butoxypropyl)-3-(3-imidazol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 75420975
1-(3-imidazol-1-ylpropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111953898
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide
CID 111280238
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine
CID 111830009
1-(3-imidazol-1-ylpropyl)-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135288
1-[2-(cyclohexen-1-yl)ethyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine
CID 111208516

Frequently Asked Questions

What is the IUPAC name of 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide (CID 111292346) is 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide is C/N=C(\NCCCn1ccnc1)NCC1(N2CCCCC2)CCCCC1.I.
What is the InChIKey of 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide?
The InChIKey is SRJGYXNMKHJKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N6.HI/c1-21-19(23-11-8-13-25-16-12-22-18-25)24-17-20(9-4-2-5-10-20)26-14-6-3-7-15-26;/h12,16,18H,2-11,13-15,17H2,1H3,(H2,21,23,24);1H.
What are the key properties of 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide?
1-(3-imidazol-1-ylpropyl)-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide has a molecular weight of 488.46 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111292346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).