1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine

C16H35N5O — CID 111608009

IUPAC1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
SMILESC/N=C(/NCC(C)CN1CCN(C)CC1)NCC(C)(C)OC
InChIInChI=1S/C16H35N5O/c1-14(12-21-9-7-20(5)8-10-21)11-18-15(17-4)19-13-16(2,3)22-6/h14H,7-13H2,1-6H3,(H2,17,18,19)
InChIKeyODWQOKXEFKFDGN-UHFFFAOYSA-N
MW313.49 g/mol
LogP0.46
Rot. Bonds7

About 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine

1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine (PubChem CID 111608009) has the molecular formula C16H35N5O and a molecular weight of 313.49 g/mol. Its IUPAC name is 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
PubChem CID111608009
Molecular FormulaC16H35N5O
Molecular Weight313.49 g/mol
Exact Mass313.28
IUPAC Name1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
SMILESC/N=C(/NCC(C)CN1CCN(C)CC1)NCC(C)(C)OC
InChIInChI=1S/C16H35N5O/c1-14(12-21-9-7-20(5)8-10-21)11-18-15(17-4)19-13-16(2,3)22-6/h14H,7-13H2,1-6H3,(H2,17,18,19)
InChIKeyODWQOKXEFKFDGN-UHFFFAOYSA-N
XLogP0.46
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 ≤ 50.46
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
2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474054
1-[2-(4-ethylpiperazin-1-yl)propyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
CID 111605205
1-cyclohexyl-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 110959061
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111610195
1-cyclohexyl-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 110959060
1-[2-(4-tert-butylphenyl)ethyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111892147
1-(2,2-diphenylethyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111356839
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111569352
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111390743
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111717167
1-(2-methoxy-2-methylpropyl)-2-methyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine
CID 111605609

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine?
The IUPAC name of 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine (CID 111608009) is 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine?
The canonical SMILES for 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine is C/N=C(/NCC(C)CN1CCN(C)CC1)NCC(C)(C)OC.
What is the InChIKey of 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine?
The InChIKey is ODWQOKXEFKFDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N5O/c1-14(12-21-9-7-20(5)8-10-21)11-18-15(17-4)19-13-16(2,3)22-6/h14H,7-13H2,1-6H3,(H2,17,18,19).
What are the key properties of 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine?
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine has a molecular weight of 313.49 g/mol, XLogP of 0.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111608009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).