1-butyl-3-ethyl-1-methyl-2-[2-(2-methylpropoxy)ethyl]guanidine

C14H31N3O — CID 111158843

IUPAC1-butyl-3-ethyl-1-methyl-2-[2-(2-methylpropoxy)ethyl]guanidine
SMILESCCCCN(C)/C(=N\CCOCC(C)C)NCC
InChIInChI=1S/C14H31N3O/c1-6-8-10-17(5)14(15-7-2)16-9-11-18-12-13(3)4/h13H,6-12H2,1-5H3,(H,15,16)
InChIKeyXEFDKIPTXXZVPD-UHFFFAOYSA-N
MW257.42 g/mol
LogP2.36
Rot. Bonds9

About 1-butyl-3-ethyl-1-methyl-2-[2-(2-methylpropoxy)ethyl]guanidine

1-butyl-3-ethyl-1-methyl-2-[2-(2-methylpropoxy)ethyl]guanidine (PubChem CID 111158843) has the molecular formula C14H31N3O and a molecular weight of 257.42 g/mol. Its IUPAC name is 1-butyl-3-ethyl-1-methyl-2-[2-(2-methylpropoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-butyl-3-ethyl-1-methyl-2-[2-(2-methylpropoxy)ethyl]guanidine
PubChem CID111158843
Molecular FormulaC14H31N3O
Molecular Weight257.42 g/mol
Exact Mass257.25
IUPAC Name1-butyl-3-ethyl-1-methyl-2-[2-(2-methylpropoxy)ethyl]guanidine
SMILESCCCCN(C)/C(=N\CCOCC(C)C)NCC
InChIInChI=1S/C14H31N3O/c1-6-8-10-17(5)14(15-7-2)16-9-11-18-12-13(3)4/h13H,6-12H2,1-5H3,(H,15,16)
InChIKeyXEFDKIPTXXZVPD-UHFFFAOYSA-N
XLogP2.36
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 52.36
H-Bond Donors ≤ 51
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

1-butyl-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine
CID 111158413
1-butyl-3-ethyl-1-methyl-2-(3-methylbutyl)guanidine
CID 111160280
1-butyl-1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 111159173
1-butyl-3-ethyl-2-[2-[ethyl(propan-2-yl)amino]ethyl]-1-methylguanidine;hydroiodide
CID 111158906
1-butyl-3-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-1-methylguanidine
CID 111159221
1-butyl-3-ethyl-1-methyl-2-(2-phenoxyethyl)guanidine
CID 111159005
methyl 3-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]propanoate;hydroiodide
CID 111158696
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[2-(2-methylpropoxy)ethyl]guanidine
CID 111296545
1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-pentylguanidine
CID 111129521
1-ethyl-2-[2-(2-methylpropoxy)ethyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125004
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111400632
1-ethyl-3-[2-(2-methylpropoxy)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine
CID 111402359

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethyl-1-methyl-2-[2-(2-methylpropoxy)ethyl]guanidine?
The IUPAC name of 1-butyl-3-ethyl-1-methyl-2-[2-(2-methylpropoxy)ethyl]guanidine (CID 111158843) is 1-butyl-3-ethyl-1-methyl-2-[2-(2-methylpropoxy)ethyl]guanidine.
What is the SMILES notation for 1-butyl-3-ethyl-1-methyl-2-[2-(2-methylpropoxy)ethyl]guanidine?
The canonical SMILES for 1-butyl-3-ethyl-1-methyl-2-[2-(2-methylpropoxy)ethyl]guanidine is CCCCN(C)/C(=N\CCOCC(C)C)NCC.
What is the InChIKey of 1-butyl-3-ethyl-1-methyl-2-[2-(2-methylpropoxy)ethyl]guanidine?
The InChIKey is XEFDKIPTXXZVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N3O/c1-6-8-10-17(5)14(15-7-2)16-9-11-18-12-13(3)4/h13H,6-12H2,1-5H3,(H,15,16).
What are the key properties of 1-butyl-3-ethyl-1-methyl-2-[2-(2-methylpropoxy)ethyl]guanidine?
1-butyl-3-ethyl-1-methyl-2-[2-(2-methylpropoxy)ethyl]guanidine has a molecular weight of 257.42 g/mol, XLogP of 2.36, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethyl-1-methyl-2-[2-(2-methylpropoxy)ethyl]guanidine is sourced from PubChem (CID 111158843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).