1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine

C16H33N5O — CID 111136615

IUPAC1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
SMILESCCN1CCN(C(C)CN/C(=N/C)NCC2CCCO2)CC1
InChIInChI=1S/C16H33N5O/c1-4-20-7-9-21(10-8-20)14(2)12-18-16(17-3)19-13-15-6-5-11-22-15/h14-15H,4-13H2,1-3H3,(H2,17,18,19)
InChIKeyIXNYWFJYZAONBF-UHFFFAOYSA-N
MW311.47 g/mol
LogP0.36
Rot. Bonds6

About 1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine

1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine (PubChem CID 111136615) has the molecular formula C16H33N5O and a molecular weight of 311.47 g/mol. Its IUPAC name is 1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
PubChem CID111136615
Molecular FormulaC16H33N5O
Molecular Weight311.47 g/mol
Exact Mass311.27
IUPAC Name1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
SMILESCCN1CCN(C(C)CN/C(=N/C)NCC2CCCO2)CC1
InChIInChI=1S/C16H33N5O/c1-4-20-7-9-21(10-8-20)14(2)12-18-16(17-3)19-13-15-6-5-11-22-15/h14-15H,4-13H2,1-3H3,(H2,17,18,19)
InChIKeyIXNYWFJYZAONBF-UHFFFAOYSA-N
XLogP0.36
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 50.36
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-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111136601
1-(2,2-dicyclopropylethyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111500027
1-cyclohexyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 110957277
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111950092
1-[2-(azepan-1-yl)-3-methylbutyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111937360
1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111056108
1-[2-(4-ethylpiperazin-1-yl)propyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
CID 111605205
2-methyl-1-(oxolan-2-ylmethyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111138282
1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111943427
1-[2-(dimethylamino)-3-ethylpentyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139852
1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111387258
1-(2-ethylhexyl)-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine
CID 111127583

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine (CID 111136615) is 1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine is CCN1CCN(C(C)CN/C(=N/C)NCC2CCCO2)CC1.
What is the InChIKey of 1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine?
The InChIKey is IXNYWFJYZAONBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N5O/c1-4-20-7-9-21(10-8-20)14(2)12-18-16(17-3)19-13-15-6-5-11-22-15/h14-15H,4-13H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine?
1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine has a molecular weight of 311.47 g/mol, XLogP of 0.36, 6 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)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 111136615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).