1-butyl-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide

C13H28IN3O2 — CID 111152333

IUPAC1-butyl-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide
SMILESCCCCN/C(=N/CC1(O)CCOCC1)NCC.I
InChIInChI=1S/C13H27N3O2.HI/c1-3-5-8-15-12(14-4-2)16-11-13(17)6-9-18-10-7-13;/h17H,3-11H2,1-2H3,(H2,14,15,16);1H
InChIKeyHONCCHYWZWDGLW-UHFFFAOYSA-N
MW385.29 g/mol
LogP1.50
Rot. Bonds6

About 1-butyl-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide

1-butyl-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111152333) has the molecular formula C13H28IN3O2 and a molecular weight of 385.29 g/mol. Its IUPAC name is 1-butyl-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide
PubChem CID111152333
Molecular FormulaC13H28IN3O2
Molecular Weight385.29 g/mol
Exact Mass385.12
IUPAC Name1-butyl-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide
SMILESCCCCN/C(=N/CC1(O)CCOCC1)NCC.I
InChIInChI=1S/C13H27N3O2.HI/c1-3-5-8-15-12(14-4-2)16-11-13(17)6-9-18-10-7-13;/h17H,3-11H2,1-2H3,(H2,14,15,16);1H
InChIKeyHONCCHYWZWDGLW-UHFFFAOYSA-N
XLogP1.50
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.29
LogP ≤ 51.50
H-Bond Donors ≤ 53
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-butyl-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-pentylguanidine
CID 111780605
1-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981184
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide
CID 111230242
1-(3,3-diphenylpropyl)-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide
CID 111233800
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine
CID 111197048
1-ethyl-3-pentyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
CID 111834789
1-(3-butoxypropyl)-3-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111829387
1-butyl-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine
CID 111151250
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(4-hydroxyoxan-4-yl)methyl]guanidine
CID 111399905
1-butyl-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111150425
1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111986194
2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111779292

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide (CID 111152333) is 1-butyl-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide is CCCCN/C(=N/CC1(O)CCOCC1)NCC.I.
What is the InChIKey of 1-butyl-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is HONCCHYWZWDGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2.HI/c1-3-5-8-15-12(14-4-2)16-11-13(17)6-9-18-10-7-13;/h17H,3-11H2,1-2H3,(H2,14,15,16);1H.
What are the key properties of 1-butyl-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide?
1-butyl-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 385.29 g/mol, XLogP of 1.50, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111152333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).