1-(3-butoxypropyl)-3-ethyl-2-(2-methylpropyl)guanidine

C14H31N3O — CID 111180121

IUPAC1-(3-butoxypropyl)-3-ethyl-2-(2-methylpropyl)guanidine
SMILESCCCCOCCCN/C(=N/CC(C)C)NCC
InChIInChI=1S/C14H31N3O/c1-5-7-10-18-11-8-9-16-14(15-6-2)17-12-13(3)4/h13H,5-12H2,1-4H3,(H2,15,16,17)
InChIKeyPKCFSQRTXYPSLG-UHFFFAOYSA-N
MW257.42 g/mol
LogP2.40
Rot. Bonds10

About 1-(3-butoxypropyl)-3-ethyl-2-(2-methylpropyl)guanidine

1-(3-butoxypropyl)-3-ethyl-2-(2-methylpropyl)guanidine (PubChem CID 111180121) has the molecular formula C14H31N3O and a molecular weight of 257.42 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-ethyl-2-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-ethyl-2-(2-methylpropyl)guanidine
PubChem CID111180121
Molecular FormulaC14H31N3O
Molecular Weight257.42 g/mol
Exact Mass257.25
IUPAC Name1-(3-butoxypropyl)-3-ethyl-2-(2-methylpropyl)guanidine
SMILESCCCCOCCCN/C(=N/CC(C)C)NCC
InChIInChI=1S/C14H31N3O/c1-5-7-10-18-11-8-9-16-14(15-6-2)17-12-13(3)4/h13H,5-12H2,1-4H3,(H2,15,16,17)
InChIKeyPKCFSQRTXYPSLG-UHFFFAOYSA-N
XLogP2.40
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 52.40
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

1-(3-butoxypropyl)-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180120
1-(3-butoxypropyl)-3-ethyl-2-propylguanidine;hydroiodide
CID 111226433
1-(3-butoxypropyl)-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111238743
1-(3-cyclopentyloxypropyl)-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180802
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine
CID 111494992
1-(3-butoxypropyl)-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111240905
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
CID 111494991
1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-pentylguanidine
CID 111129521
1-(3-butoxypropyl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111240830
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111715051
2-(3-butoxypropyl)-1-(3-cyclopentyloxypropyl)-3-ethylguanidine
CID 111238739
1-(3-butoxypropyl)-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine
CID 111238693

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-ethyl-2-(2-methylpropyl)guanidine?
The IUPAC name of 1-(3-butoxypropyl)-3-ethyl-2-(2-methylpropyl)guanidine (CID 111180121) is 1-(3-butoxypropyl)-3-ethyl-2-(2-methylpropyl)guanidine.
What is the SMILES notation for 1-(3-butoxypropyl)-3-ethyl-2-(2-methylpropyl)guanidine?
The canonical SMILES for 1-(3-butoxypropyl)-3-ethyl-2-(2-methylpropyl)guanidine is CCCCOCCCN/C(=N/CC(C)C)NCC.
What is the InChIKey of 1-(3-butoxypropyl)-3-ethyl-2-(2-methylpropyl)guanidine?
The InChIKey is PKCFSQRTXYPSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N3O/c1-5-7-10-18-11-8-9-16-14(15-6-2)17-12-13(3)4/h13H,5-12H2,1-4H3,(H2,15,16,17).
What are the key properties of 1-(3-butoxypropyl)-3-ethyl-2-(2-methylpropyl)guanidine?
1-(3-butoxypropyl)-3-ethyl-2-(2-methylpropyl)guanidine has a molecular weight of 257.42 g/mol, XLogP of 2.40, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-ethyl-2-(2-methylpropyl)guanidine is sourced from PubChem (CID 111180121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).