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

C20H42IN5 — CID 111557968

IUPAC1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-methylcyclohexyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCC1CCCC(C)C1)NCCN1CCN(CC)CC1.I
InChIInChI=1S/C20H41N5.HI/c1-4-21-20(22-10-9-19-8-6-7-18(3)17-19)23-11-12-25-15-13-24(5-2)14-16-25;/h18-19H,4-17H2,1-3H3,(H2,21,22,23);1H
InChIKeyVHXNNAGRWKEKQS-UHFFFAOYSA-N
MW479.50 g/mol
LogP3.01
Rot. Bonds8

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

1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-methylcyclohexyl)ethyl]guanidine;hydroiodide (PubChem CID 111557968) has the molecular formula C20H42IN5 and a molecular weight of 479.50 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-methylcyclohexyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-methylcyclohexyl)ethyl]guanidine;hydroiodide
PubChem CID111557968
Molecular FormulaC20H42IN5
Molecular Weight479.50 g/mol
Exact Mass479.25
IUPAC Name1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-methylcyclohexyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCC1CCCC(C)C1)NCCN1CCN(CC)CC1.I
InChIInChI=1S/C20H41N5.HI/c1-4-21-20(22-10-9-19-8-6-7-18(3)17-19)23-11-12-25-15-13-24(5-2)14-16-25;/h18-19H,4-17H2,1-3H3,(H2,21,22,23);1H
InChIKeyVHXNNAGRWKEKQS-UHFFFAOYSA-N
XLogP3.01
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 53.01
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

2-(3-cyclohexylpropyl)-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111947612
1-ethyl-3-[2-(3-methylcyclohexyl)ethyl]-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111557911
2-(4-cyclopentylbutyl)-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine
CID 111608992
1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-(3-methylcyclohexyl)ethyl]guanidine
CID 111558239
1-ethyl-2-[2-(3-methylcyclohexyl)ethyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111558068
1-(4-cyclohexylbutan-2-yl)-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 109482386
1-ethyl-3-[2-(3-methylcyclohexyl)ethyl]-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111558276
2-(3-cyclopentylpropyl)-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine
CID 111946547
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine
CID 111391459
1-ethyl-3-[2-(4-methylpiperidin-1-yl)ethyl]-2-propylguanidine;hydroiodide
CID 111225240
1-ethyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111415707
1-ethyl-2-[(3-methylcyclohexyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971650

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-methylcyclohexyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-methylcyclohexyl)ethyl]guanidine;hydroiodide (CID 111557968) is 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-methylcyclohexyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-methylcyclohexyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-methylcyclohexyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCC1CCCC(C)C1)NCCN1CCN(CC)CC1.I.
What is the InChIKey of 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-methylcyclohexyl)ethyl]guanidine;hydroiodide?
The InChIKey is VHXNNAGRWKEKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41N5.HI/c1-4-21-20(22-10-9-19-8-6-7-18(3)17-19)23-11-12-25-15-13-24(5-2)14-16-25;/h18-19H,4-17H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-methylcyclohexyl)ethyl]guanidine;hydroiodide?
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-methylcyclohexyl)ethyl]guanidine;hydroiodide has a molecular weight of 479.50 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-methylcyclohexyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111557968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).