2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(oxolan-2-yl)ethyl]guanidine

C15H31N3O2 — CID 111400751

IUPAC2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(oxolan-2-yl)ethyl]guanidine
SMILESC/N=C(\NCCCOCC(C)C)NCCC1CCCO1
InChIInChI=1S/C15H31N3O2/c1-13(2)12-19-10-5-8-17-15(16-3)18-9-7-14-6-4-11-20-14/h13-14H,4-12H2,1-3H3,(H2,16,17,18)
InChIKeyWOPCQUOMZNLEOO-UHFFFAOYSA-N
MW285.43 g/mol
LogP1.78
Rot. Bonds9

About 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(oxolan-2-yl)ethyl]guanidine

2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(oxolan-2-yl)ethyl]guanidine (PubChem CID 111400751) has the molecular formula C15H31N3O2 and a molecular weight of 285.43 g/mol. Its IUPAC name is 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(oxolan-2-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(oxolan-2-yl)ethyl]guanidine
PubChem CID111400751
Molecular FormulaC15H31N3O2
Molecular Weight285.43 g/mol
Exact Mass285.24
IUPAC Name2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(oxolan-2-yl)ethyl]guanidine
SMILESC/N=C(\NCCCOCC(C)C)NCCC1CCCO1
InChIInChI=1S/C15H31N3O2/c1-13(2)12-19-10-5-8-17-15(16-3)18-9-7-14-6-4-11-20-14/h13-14H,4-12H2,1-3H3,(H2,16,17,18)
InChIKeyWOPCQUOMZNLEOO-UHFFFAOYSA-N
XLogP1.78
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408600
2-methyl-1-(4-methylpentyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409288
1-(2-cyclopropylethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111604861
1-(2-cyclopropylethyl)-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111604535
2-methyl-1-(3-methylbutan-2-yl)-3-[2-(oxolan-2-yl)ethyl]guanidine
CID 111002189
1-(cyclopropylmethyl)-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111867307
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-pentylguanidine
CID 111129515
1-(3-cyclohexyloxypropyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111398059
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111398736
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-propylguanidine
CID 111225563
1-(2-butoxyethyl)-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111407925
1-(2-ethylbutyl)-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111890384

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(oxolan-2-yl)ethyl]guanidine?
The IUPAC name of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(oxolan-2-yl)ethyl]guanidine (CID 111400751) is 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(oxolan-2-yl)ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(oxolan-2-yl)ethyl]guanidine?
The canonical SMILES for 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(oxolan-2-yl)ethyl]guanidine is C/N=C(\NCCCOCC(C)C)NCCC1CCCO1.
What is the InChIKey of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(oxolan-2-yl)ethyl]guanidine?
The InChIKey is WOPCQUOMZNLEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O2/c1-13(2)12-19-10-5-8-17-15(16-3)18-9-7-14-6-4-11-20-14/h13-14H,4-12H2,1-3H3,(H2,16,17,18).
What are the key properties of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(oxolan-2-yl)ethyl]guanidine?
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(oxolan-2-yl)ethyl]guanidine has a molecular weight of 285.43 g/mol, XLogP of 1.78, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(oxolan-2-yl)ethyl]guanidine is sourced from PubChem (CID 111400751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).