1-ethyl-3-[2-(3-methylcyclohexyl)ethyl]-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine

C21H43N5 — CID 111557911

IUPAC1-ethyl-3-[2-(3-methylcyclohexyl)ethyl]-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine
SMILESCCN/C(=N\CCCCN1CCN(C)CC1)NCCC1CCCC(C)C1
InChIInChI=1S/C21H43N5/c1-4-22-21(24-12-10-20-9-7-8-19(2)18-20)23-11-5-6-13-26-16-14-25(3)15-17-26/h19-20H,4-18H2,1-3H3,(H2,22,23,24)
InChIKeyGJJYKDRAZGNWGH-UHFFFAOYSA-N
MW365.61 g/mol
LogP2.79
Rot. Bonds9

About 1-ethyl-3-[2-(3-methylcyclohexyl)ethyl]-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine

1-ethyl-3-[2-(3-methylcyclohexyl)ethyl]-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine (PubChem CID 111557911) has the molecular formula C21H43N5 and a molecular weight of 365.61 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-methylcyclohexyl)ethyl]-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-methylcyclohexyl)ethyl]-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine
PubChem CID111557911
Molecular FormulaC21H43N5
Molecular Weight365.61 g/mol
Exact Mass365.35
IUPAC Name1-ethyl-3-[2-(3-methylcyclohexyl)ethyl]-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine
SMILESCCN/C(=N\CCCCN1CCN(C)CC1)NCCC1CCCC(C)C1
InChIInChI=1S/C21H43N5/c1-4-22-21(24-12-10-20-9-7-8-19(2)18-20)23-11-5-6-13-26-16-14-25(3)15-17-26/h19-20H,4-18H2,1-3H3,(H2,22,23,24)
InChIKeyGJJYKDRAZGNWGH-UHFFFAOYSA-N
XLogP2.79
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.61
LogP ≤ 52.79
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'}

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Related Compounds

1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-methylcyclohexyl)ethyl]guanidine;hydroiodide
CID 111557968
1-ethyl-3-[2-(3-methylcyclohexyl)ethyl]-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111558276
1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-pentylguanidine
CID 111129371
1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111786671
2-(3-cyclopentylpropyl)-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine
CID 111946547
1-ethyl-2-hexyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111161746
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111324775
2-(4-cyclopentylbutyl)-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine
CID 111608992
1-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111187649
1-ethyl-2-[(3-methylcyclohexyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971650
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111784978
1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-(3-methylcyclohexyl)ethyl]guanidine
CID 111558239

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-methylcyclohexyl)ethyl]-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(3-methylcyclohexyl)ethyl]-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine (CID 111557911) is 1-ethyl-3-[2-(3-methylcyclohexyl)ethyl]-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(3-methylcyclohexyl)ethyl]-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(3-methylcyclohexyl)ethyl]-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine is CCN/C(=N\CCCCN1CCN(C)CC1)NCCC1CCCC(C)C1.
What is the InChIKey of 1-ethyl-3-[2-(3-methylcyclohexyl)ethyl]-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine?
The InChIKey is GJJYKDRAZGNWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43N5/c1-4-22-21(24-12-10-20-9-7-8-19(2)18-20)23-11-5-6-13-26-16-14-25(3)15-17-26/h19-20H,4-18H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-[2-(3-methylcyclohexyl)ethyl]-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine?
1-ethyl-3-[2-(3-methylcyclohexyl)ethyl]-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine has a molecular weight of 365.61 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-methylcyclohexyl)ethyl]-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine is sourced from PubChem (CID 111557911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).