1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine

C17H37N5O — CID 111709571

IUPAC1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
SMILESCCN1CCN(CCN/C(=N/C)NCC(OC)C(C)(C)C)CC1
InChIInChI=1S/C17H37N5O/c1-7-21-10-12-22(13-11-21)9-8-19-16(18-5)20-14-15(23-6)17(2,3)4/h15H,7-14H2,1-6H3,(H2,18,19,20)
InChIKeyZUKXRKMNEXWCSF-UHFFFAOYSA-N
MW327.52 g/mol
LogP0.85
Rot. Bonds7

About 1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine

1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine (PubChem CID 111709571) has the molecular formula C17H37N5O and a molecular weight of 327.52 g/mol. Its IUPAC name is 1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
PubChem CID111709571
Molecular FormulaC17H37N5O
Molecular Weight327.52 g/mol
Exact Mass327.30
IUPAC Name1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
SMILESCCN1CCN(CCN/C(=N/C)NCC(OC)C(C)(C)C)CC1
InChIInChI=1S/C17H37N5O/c1-7-21-10-12-22(13-11-21)9-8-19-16(18-5)20-14-15(23-6)17(2,3)4/h15H,7-14H2,1-6H3,(H2,18,19,20)
InChIKeyZUKXRKMNEXWCSF-UHFFFAOYSA-N
XLogP0.85
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.52
LogP ≤ 50.85
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

tert-butyl 4-[2-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate
CID 111709471
1-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
CID 111710853
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine
CID 111710027
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111710300
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111990445
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111711079
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111709581
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111711332
1-[2-(ethylsulfonylamino)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
CID 111709781
1-(3-ethoxypropyl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
CID 111710006
1-(2-ethylhexyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111127752
N-[2-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111709518

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine?
The IUPAC name of 1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine (CID 111709571) is 1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine?
The canonical SMILES for 1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine is CCN1CCN(CCN/C(=N/C)NCC(OC)C(C)(C)C)CC1.
What is the InChIKey of 1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine?
The InChIKey is ZUKXRKMNEXWCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37N5O/c1-7-21-10-12-22(13-11-21)9-8-19-16(18-5)20-14-15(23-6)17(2,3)4/h15H,7-14H2,1-6H3,(H2,18,19,20).
What are the key properties of 1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine?
1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine has a molecular weight of 327.52 g/mol, XLogP of 0.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine is sourced from PubChem (CID 111709571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).