1-(1,4-dioxan-2-ylmethyl)-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide

C14H30IN3O2 — CID 91643845

IUPAC1-(1,4-dioxan-2-ylmethyl)-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCC(C)C)NCC1COCCO1.I
InChIInChI=1S/C14H29N3O2.HI/c1-12(2)6-4-5-7-16-14(15-3)17-10-13-11-18-8-9-19-13;/h12-13H,4-11H2,1-3H3,(H2,15,16,17);1H
InChIKeyHFHVWYZMOTWPIQ-UHFFFAOYSA-N
MW399.32 g/mol
LogP2.01
Rot. Bonds7

About 1-(1,4-dioxan-2-ylmethyl)-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide

1-(1,4-dioxan-2-ylmethyl)-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide (PubChem CID 91643845) has the molecular formula C14H30IN3O2 and a molecular weight of 399.32 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-ylmethyl)-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,4-dioxan-2-ylmethyl)-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide
PubChem CID91643845
Molecular FormulaC14H30IN3O2
Molecular Weight399.32 g/mol
Exact Mass399.14
IUPAC Name1-(1,4-dioxan-2-ylmethyl)-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCC(C)C)NCC1COCCO1.I
InChIInChI=1S/C14H29N3O2.HI/c1-12(2)6-4-5-7-16-14(15-3)17-10-13-11-18-8-9-19-13;/h12-13H,4-11H2,1-3H3,(H2,15,16,17);1H
InChIKeyHFHVWYZMOTWPIQ-UHFFFAOYSA-N
XLogP2.01
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.32
LogP ≤ 52.01
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-(1,4-dioxan-2-ylmethyl)-2-methyl-3-(5-methylhexyl)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-methyl-1-(4-methylpentyl)-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369605
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111270730
1-(1,4-dioxan-2-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 119140560
2-methyl-1-(4-methylpentyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409288
2-methyl-1-(5-methylhexyl)-3-(4-morpholin-4-ylbutyl)guanidine
CID 111580092
1-amino-3-(1,4-dioxan-2-ylmethyl)-2-(2-methylpropyl)guanidine
CID 104884344
2-methyl-1-(7-methyloctyl)-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111204761
2-methyl-1-(5-methylhexyl)-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111579591
1-(1,4-dioxan-2-ylmethyl)-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide
CID 119151246
1-(1,4-dioxan-2-ylmethyl)-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 119131511
2-methyl-1-(7-methyloctyl)-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111762920
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
CID 111970761

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxan-2-ylmethyl)-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide?
The IUPAC name of 1-(1,4-dioxan-2-ylmethyl)-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide (CID 91643845) is 1-(1,4-dioxan-2-ylmethyl)-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(1,4-dioxan-2-ylmethyl)-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide?
The canonical SMILES for 1-(1,4-dioxan-2-ylmethyl)-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide is C/N=C(\NCCCCC(C)C)NCC1COCCO1.I.
What is the InChIKey of 1-(1,4-dioxan-2-ylmethyl)-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide?
The InChIKey is HFHVWYZMOTWPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O2.HI/c1-12(2)6-4-5-7-16-14(15-3)17-10-13-11-18-8-9-19-13;/h12-13H,4-11H2,1-3H3,(H2,15,16,17);1H.
What are the key properties of 1-(1,4-dioxan-2-ylmethyl)-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide?
1-(1,4-dioxan-2-ylmethyl)-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide has a molecular weight of 399.32 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxan-2-ylmethyl)-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide is sourced from PubChem (CID 91643845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).