1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide

C17H36IN5 — CID 111256830

IUPAC1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
SMILESCCN1CCN(CCN/C(=N\C)NC2CCC(C)CC2)CC1.I
InChIInChI=1S/C17H35N5.HI/c1-4-21-11-13-22(14-12-21)10-9-19-17(18-3)20-16-7-5-15(2)6-8-16;/h15-16H,4-14H2,1-3H3,(H2,18,19,20);1H
InChIKeyNQAVOZIFQGTDHB-UHFFFAOYSA-N
MW437.41 g/mol
LogP1.99
Rot. Bonds5

About 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide

1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide (PubChem CID 111256830) has the molecular formula C17H36IN5 and a molecular weight of 437.41 g/mol. Its IUPAC name is 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
PubChem CID111256830
Molecular FormulaC17H36IN5
Molecular Weight437.41 g/mol
Exact Mass437.20
IUPAC Name1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
SMILESCCN1CCN(CCN/C(=N\C)NC2CCC(C)CC2)CC1.I
InChIInChI=1S/C17H35N5.HI/c1-4-21-11-13-22(14-12-21)10-9-19-17(18-3)20-16-7-5-15(2)6-8-16;/h15-16H,4-14H2,1-3H3,(H2,18,19,20);1H
InChIKeyNQAVOZIFQGTDHB-UHFFFAOYSA-N
XLogP1.99
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.41
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-cyclohexyl-2-methyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 110957287
1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111780310
1-[2-(azepan-1-yl)ethyl]-3-cyclopentyl-2-methylguanidine
CID 110990169
1-cyclopentyl-2-methyl-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 110990160
1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910478
1-(2-ethoxyethyl)-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111255944
1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111827108
2-methyl-1-(4-methylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778538
2-methyl-1-(4-methylcyclohexyl)-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111256276
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111961877
1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide
CID 111922812
1-[2-(tert-butylamino)ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
CID 111764337

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide (CID 111256830) is 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide is CCN1CCN(CCN/C(=N\C)NC2CCC(C)CC2)CC1.I.
What is the InChIKey of 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide?
The InChIKey is NQAVOZIFQGTDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N5.HI/c1-4-21-11-13-22(14-12-21)10-9-19-17(18-3)20-16-7-5-15(2)6-8-16;/h15-16H,4-14H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide?
1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide has a molecular weight of 437.41 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide is sourced from PubChem (CID 111256830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).