1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine

C22H45N5O — CID 109477392

IUPAC1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
SMILESCCN/C(=N\CC1(CCO)CCCCC1)NCC(C)CN1CCN(CC)CC1
InChIInChI=1S/C22H45N5O/c1-4-23-21(25-19-22(11-16-28)9-7-6-8-10-22)24-17-20(3)18-27-14-12-26(5-2)13-15-27/h20,28H,4-19H2,1-3H3,(H2,23,24,25)
InChIKeyVWXYAZVFVPPLCX-UHFFFAOYSA-N
MW395.64 g/mol
LogP2.15
Rot. Bonds10

About 1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine

1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine (PubChem CID 109477392) has the molecular formula C22H45N5O and a molecular weight of 395.64 g/mol. Its IUPAC name is 1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
PubChem CID109477392
Molecular FormulaC22H45N5O
Molecular Weight395.64 g/mol
Exact Mass395.36
IUPAC Name1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
SMILESCCN/C(=N\CC1(CCO)CCCCC1)NCC(C)CN1CCN(CC)CC1
InChIInChI=1S/C22H45N5O/c1-4-23-21(25-19-22(11-16-28)9-7-6-8-10-22)24-17-20(3)18-27-14-12-26(5-2)13-15-27/h20,28H,4-19H2,1-3H3,(H2,23,24,25)
InChIKeyVWXYAZVFVPPLCX-UHFFFAOYSA-N
XLogP2.15
TPSA63.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.64
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-(2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 109478079
1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 109470405
1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine
CID 111292689
1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 109477303
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-propylguanidine
CID 109477756
1-[2-[cyclopropyl(methyl)amino]propyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109477790
methyl 3-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 109476604
1-butyl-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109477971
1-(cyclopropylmethyl)-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109476862
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-(2-methoxyethyl)guanidine
CID 109477564
2-benzyl-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide
CID 110954639
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-(2-methylsulfonylethyl)guanidine
CID 109476563

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine (CID 109477392) is 1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine is CCN/C(=N\CC1(CCO)CCCCC1)NCC(C)CN1CCN(CC)CC1.
What is the InChIKey of 1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine?
The InChIKey is VWXYAZVFVPPLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45N5O/c1-4-23-21(25-19-22(11-16-28)9-7-6-8-10-22)24-17-20(3)18-27-14-12-26(5-2)13-15-27/h20,28H,4-19H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine?
1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine has a molecular weight of 395.64 g/mol, XLogP of 2.15, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine is sourced from PubChem (CID 109477392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).