1-(2-butoxyethyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

C13H28IN3O2 — CID 111138914

IUPAC1-(2-butoxyethyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCCCCOCCN/C(=N\C)NCC1CCCO1.I
InChIInChI=1S/C13H27N3O2.HI/c1-3-4-8-17-10-7-15-13(14-2)16-11-12-6-5-9-18-12;/h12H,3-11H2,1-2H3,(H2,14,15,16);1H
InChIKeyKYVXGXATTLBQAE-UHFFFAOYSA-N
MW385.29 g/mol
LogP1.77
Rot. Bonds8

About 1-(2-butoxyethyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

1-(2-butoxyethyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111138914) has the molecular formula C13H28IN3O2 and a molecular weight of 385.29 g/mol. Its IUPAC name is 1-(2-butoxyethyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-butoxyethyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID111138914
Molecular FormulaC13H28IN3O2
Molecular Weight385.29 g/mol
Exact Mass385.12
IUPAC Name1-(2-butoxyethyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCCCCOCCN/C(=N\C)NCC1CCCO1.I
InChIInChI=1S/C13H27N3O2.HI/c1-3-4-8-17-10-7-15-13(14-2)16-11-12-6-5-9-18-12;/h12H,3-11H2,1-2H3,(H2,14,15,16);1H
InChIKeyKYVXGXATTLBQAE-UHFFFAOYSA-N
XLogP1.77
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.29
LogP ≤ 51.77
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'}

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Related Compounds

1-(2-butoxyethyl)-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111407925
2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111510651
2-methyl-1-(oxolan-2-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111137582
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-pentylguanidine
CID 111129515
ethyl 4-[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]butanoate;hydroiodide
CID 111139440
1-(cyclopropylmethyl)-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111867307
1-[2-(2-butoxyethoxy)ethyl]-3-(3-butoxypropyl)-2-methylguanidine;hydroiodide
CID 111499418
2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408600
N-[2-[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111138286
2-methyl-1-(4-methylsulfanylbutyl)-3-(oxolan-2-ylmethyl)guanidine
CID 111627922
2-methyl-1-(oxolan-2-ylmethyl)-3-pent-3-enylguanidine;hydroiodide
CID 111587832
1-[3-(azepan-1-yl)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139398

Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxyethyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-(2-butoxyethyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 111138914) is 1-(2-butoxyethyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(2-butoxyethyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(2-butoxyethyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is CCCCOCCN/C(=N\C)NCC1CCCO1.I.
What is the InChIKey of 1-(2-butoxyethyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is KYVXGXATTLBQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2.HI/c1-3-4-8-17-10-7-15-13(14-2)16-11-12-6-5-9-18-12;/h12H,3-11H2,1-2H3,(H2,14,15,16);1H.
What are the key properties of 1-(2-butoxyethyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
1-(2-butoxyethyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 385.29 g/mol, XLogP of 1.77, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxyethyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111138914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).