1-(3-ethoxy-2,2-diethylcyclobutyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine

C20H41N5O — CID 109390956

IUPAC1-(3-ethoxy-2,2-diethylcyclobutyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine
SMILESCCOC1CC(N/C(=N/C)NCCN2CCN(CC)CC2)C1(CC)CC
InChIInChI=1S/C20H41N5O/c1-6-20(7-2)17(16-18(20)26-9-4)23-19(21-5)22-10-11-25-14-12-24(8-3)13-15-25/h17-18H,6-16H2,1-5H3,(H2,21,22,23)
InChIKeyLPBUDYIAYFYLKQ-UHFFFAOYSA-N
MW367.58 g/mol
LogP1.77
Rot. Bonds9

About 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine

1-(3-ethoxy-2,2-diethylcyclobutyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine (PubChem CID 109390956) has the molecular formula C20H41N5O and a molecular weight of 367.58 g/mol. Its IUPAC name is 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(3-ethoxy-2,2-diethylcyclobutyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine
PubChem CID109390956
Molecular FormulaC20H41N5O
Molecular Weight367.58 g/mol
Exact Mass367.33
IUPAC Name1-(3-ethoxy-2,2-diethylcyclobutyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine
SMILESCCOC1CC(N/C(=N/C)NCCN2CCN(CC)CC2)C1(CC)CC
InChIInChI=1S/C20H41N5O/c1-6-20(7-2)17(16-18(20)26-9-4)23-19(21-5)22-10-11-25-14-12-24(8-3)13-15-25/h17-18H,6-16H2,1-5H3,(H2,21,22,23)
InChIKeyLPBUDYIAYFYLKQ-UHFFFAOYSA-N
XLogP1.77
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.58
LogP ≤ 51.77
H-Bond Donors ≤ 52
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-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)-2-methylguanidine
CID 109390854
1-(3-ethoxy-2,2-diethylcyclobutyl)-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide
CID 109390421
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 109390407
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 109390313
1-(3-ethoxy-2,2-diethylcyclobutyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 109390295
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 109390705
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
CID 109390373
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 75469723
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 109390518
methyl 3-[[N-(3-ethoxy-2,2-diethylcyclobutyl)-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 109390769
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 109390685
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)-2-methylguanidine
CID 109390590

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine (CID 109390956) is 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine is CCOC1CC(N/C(=N/C)NCCN2CCN(CC)CC2)C1(CC)CC.
What is the InChIKey of 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine?
The InChIKey is LPBUDYIAYFYLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41N5O/c1-6-20(7-2)17(16-18(20)26-9-4)23-19(21-5)22-10-11-25-14-12-24(8-3)13-15-25/h17-18H,6-16H2,1-5H3,(H2,21,22,23).
What are the key properties of 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine?
1-(3-ethoxy-2,2-diethylcyclobutyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine has a molecular weight of 367.58 g/mol, XLogP of 1.77, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 109390956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).