1-[(3-butoxyphenyl)methyl]-2,3-dimethylguanidine;hydroiodide

C14H24IN3O — CID 110893146

IUPAC1-[(3-butoxyphenyl)methyl]-2,3-dimethylguanidine;hydroiodide
SMILESCCCCOc1cccc(CN/C(=N/C)NC)c1.I
InChIInChI=1S/C14H23N3O.HI/c1-4-5-9-18-13-8-6-7-12(10-13)11-17-14(15-2)16-3;/h6-8,10H,4-5,9,11H2,1-3H3,(H2,15,16,17);1H
InChIKeyIDSFYFQMYGHBKK-UHFFFAOYSA-N
MW377.27 g/mol
LogP2.78
Rot. Bonds6

About 1-[(3-butoxyphenyl)methyl]-2,3-dimethylguanidine;hydroiodide

1-[(3-butoxyphenyl)methyl]-2,3-dimethylguanidine;hydroiodide (PubChem CID 110893146) has the molecular formula C14H24IN3O and a molecular weight of 377.27 g/mol. Its IUPAC name is 1-[(3-butoxyphenyl)methyl]-2,3-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-butoxyphenyl)methyl]-2,3-dimethylguanidine;hydroiodide
PubChem CID110893146
Molecular FormulaC14H24IN3O
Molecular Weight377.27 g/mol
Exact Mass377.10
IUPAC Name1-[(3-butoxyphenyl)methyl]-2,3-dimethylguanidine;hydroiodide
SMILESCCCCOc1cccc(CN/C(=N/C)NC)c1.I
InChIInChI=1S/C14H23N3O.HI/c1-4-5-9-18-13-8-6-7-12(10-13)11-17-14(15-2)16-3;/h6-8,10H,4-5,9,11H2,1-3H3,(H2,15,16,17);1H
InChIKeyIDSFYFQMYGHBKK-UHFFFAOYSA-N
XLogP2.78
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.27
LogP ≤ 52.78
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[(3-butoxyphenyl)methyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
CID 111869309
1-[(3-butoxyphenyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377940
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 111250672
1-[(3-butoxyphenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627161
1-[(3-butoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472789
1-(3-butoxypropyl)-3-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111239098
4-[[[N-[(3-butoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874378
1-[(3-butoxyphenyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111951869
1-[(3-butoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111356535
1,2-dimethyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110918710
tert-butyl N-[2-[[N-[(3-butoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111884777
1-[2-(2-butoxyethoxy)ethyl]-3-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111694143

Frequently Asked Questions

What is the IUPAC name of 1-[(3-butoxyphenyl)methyl]-2,3-dimethylguanidine;hydroiodide?
The IUPAC name of 1-[(3-butoxyphenyl)methyl]-2,3-dimethylguanidine;hydroiodide (CID 110893146) is 1-[(3-butoxyphenyl)methyl]-2,3-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-[(3-butoxyphenyl)methyl]-2,3-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-[(3-butoxyphenyl)methyl]-2,3-dimethylguanidine;hydroiodide is CCCCOc1cccc(CN/C(=N/C)NC)c1.I.
What is the InChIKey of 1-[(3-butoxyphenyl)methyl]-2,3-dimethylguanidine;hydroiodide?
The InChIKey is IDSFYFQMYGHBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O.HI/c1-4-5-9-18-13-8-6-7-12(10-13)11-17-14(15-2)16-3;/h6-8,10H,4-5,9,11H2,1-3H3,(H2,15,16,17);1H.
What are the key properties of 1-[(3-butoxyphenyl)methyl]-2,3-dimethylguanidine;hydroiodide?
1-[(3-butoxyphenyl)methyl]-2,3-dimethylguanidine;hydroiodide has a molecular weight of 377.27 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-butoxyphenyl)methyl]-2,3-dimethylguanidine;hydroiodide is sourced from PubChem (CID 110893146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).