1-[2-(4-ethylpiperazin-1-yl)propyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine

C16H35N5O — CID 111605205

IUPAC1-[2-(4-ethylpiperazin-1-yl)propyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
SMILESCCN1CCN(C(C)CN/C(=N/C)NCC(C)(C)OC)CC1
InChIInChI=1S/C16H35N5O/c1-7-20-8-10-21(11-9-20)14(2)12-18-15(17-5)19-13-16(3,4)22-6/h14H,7-13H2,1-6H3,(H2,17,18,19)
InChIKeyXESQLVVPQUKJEI-UHFFFAOYSA-N
MW313.49 g/mol
LogP0.60
Rot. Bonds7

About 1-[2-(4-ethylpiperazin-1-yl)propyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine

1-[2-(4-ethylpiperazin-1-yl)propyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine (PubChem CID 111605205) has the molecular formula C16H35N5O and a molecular weight of 313.49 g/mol. Its IUPAC name is 1-[2-(4-ethylpiperazin-1-yl)propyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(4-ethylpiperazin-1-yl)propyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
PubChem CID111605205
Molecular FormulaC16H35N5O
Molecular Weight313.49 g/mol
Exact Mass313.28
IUPAC Name1-[2-(4-ethylpiperazin-1-yl)propyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
SMILESCCN1CCN(C(C)CN/C(=N/C)NCC(C)(C)OC)CC1
InChIInChI=1S/C16H35N5O/c1-7-20-8-10-21(11-9-20)14(2)12-18-15(17-5)19-13-16(3,4)22-6/h14H,7-13H2,1-6H3,(H2,17,18,19)
InChIKeyXESQLVVPQUKJEI-UHFFFAOYSA-N
XLogP0.60
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 50.60
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-methoxy-2-methylpropyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111605406
tert-butyl N-[2-[[N-[2-(4-ethylpiperazin-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111885039
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]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111236032
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111608009
1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111943427
1-(2-methoxy-2-methylpropyl)-2-methyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine
CID 111605609
1-(2-ethylhexyl)-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine
CID 111127583
1-cyclohexyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 110957277
1-[3-[di(propan-2-yl)amino]propyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine
CID 111692770
1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111136615
1-(2-ethylbutyl)-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111986944

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethylpiperazin-1-yl)propyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine?
The IUPAC name of 1-[2-(4-ethylpiperazin-1-yl)propyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine (CID 111605205) is 1-[2-(4-ethylpiperazin-1-yl)propyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(4-ethylpiperazin-1-yl)propyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine?
The canonical SMILES for 1-[2-(4-ethylpiperazin-1-yl)propyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine is CCN1CCN(C(C)CN/C(=N/C)NCC(C)(C)OC)CC1.
What is the InChIKey of 1-[2-(4-ethylpiperazin-1-yl)propyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine?
The InChIKey is XESQLVVPQUKJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N5O/c1-7-20-8-10-21(11-9-20)14(2)12-18-15(17-5)19-13-16(3,4)22-6/h14H,7-13H2,1-6H3,(H2,17,18,19).
What are the key properties of 1-[2-(4-ethylpiperazin-1-yl)propyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine?
1-[2-(4-ethylpiperazin-1-yl)propyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine has a molecular weight of 313.49 g/mol, XLogP of 0.60, 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)propyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine is sourced from PubChem (CID 111605205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).