2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-(3-methylbutyl)guanidine

C14H31N3O — CID 110979385

IUPAC2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-(3-methylbutyl)guanidine
SMILESC/N=C(\NCCOCCC(C)C)NCCC(C)C
InChIInChI=1S/C14H31N3O/c1-12(2)6-8-16-14(15-5)17-9-11-18-10-7-13(3)4/h12-13H,6-11H2,1-5H3,(H2,15,16,17)
InChIKeyFCAPSNCPXVSZQN-UHFFFAOYSA-N
MW257.42 g/mol
LogP2.26
Rot. Bonds9

About 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-(3-methylbutyl)guanidine

2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-(3-methylbutyl)guanidine (PubChem CID 110979385) has the molecular formula C14H31N3O and a molecular weight of 257.42 g/mol. Its IUPAC name is 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-(3-methylbutyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-(3-methylbutyl)guanidine
PubChem CID110979385
Molecular FormulaC14H31N3O
Molecular Weight257.42 g/mol
Exact Mass257.25
IUPAC Name2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-(3-methylbutyl)guanidine
SMILESC/N=C(\NCCOCCC(C)C)NCCC(C)C
InChIInChI=1S/C14H31N3O/c1-12(2)6-8-16-14(15-5)17-9-11-18-10-7-13(3)4/h12-13H,6-11H2,1-5H3,(H2,15,16,17)
InChIKeyFCAPSNCPXVSZQN-UHFFFAOYSA-N
XLogP2.26
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(3-methylbutyl)-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 110977931
1-butyl-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111151709
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 111494846
1-(cyclopropylmethyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111868128
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111718679
2-methyl-1,3-bis(3-methylbutyl)guanidine;hydroiodide
CID 110978186
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111971648
2-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]-N-propylacetamide
CID 111970986
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111971083
tert-butyl N-[3-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886288
ethyl 4-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]butanoate
CID 111971352
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111971583

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-(3-methylbutyl)guanidine?
The IUPAC name of 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-(3-methylbutyl)guanidine (CID 110979385) is 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-(3-methylbutyl)guanidine.
What is the SMILES notation for 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-(3-methylbutyl)guanidine?
The canonical SMILES for 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-(3-methylbutyl)guanidine is C/N=C(\NCCOCCC(C)C)NCCC(C)C.
What is the InChIKey of 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-(3-methylbutyl)guanidine?
The InChIKey is FCAPSNCPXVSZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N3O/c1-12(2)6-8-16-14(15-5)17-9-11-18-10-7-13(3)4/h12-13H,6-11H2,1-5H3,(H2,15,16,17).
What are the key properties of 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-(3-methylbutyl)guanidine?
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-(3-methylbutyl)guanidine has a molecular weight of 257.42 g/mol, XLogP of 2.26, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-(3-methylbutyl)guanidine is sourced from PubChem (CID 110979385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).