2-[2-(azepan-1-yl)-3-methylbutyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide

C20H35IN4O2 — CID 111042316

IUPAC2-[2-(azepan-1-yl)-3-methylbutyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(OC)c(N/C(N)=N/CC(C(C)C)N2CCCCCC2)c1.I
InChIInChI=1S/C20H34N4O2.HI/c1-15(2)18(24-11-7-5-6-8-12-24)14-22-20(21)23-17-13-16(25-3)9-10-19(17)26-4;/h9-10,13,15,18H,5-8,11-12,14H2,1-4H3,(H3,21,22,23);1H
InChIKeyZILBMFQLADFABO-UHFFFAOYSA-N
MW490.43 g/mol
LogP3.95
Rot. Bonds7

About 2-[2-(azepan-1-yl)-3-methylbutyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide

2-[2-(azepan-1-yl)-3-methylbutyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide (PubChem CID 111042316) has the molecular formula C20H35IN4O2 and a molecular weight of 490.43 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)-3-methylbutyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)-3-methylbutyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
PubChem CID111042316
Molecular FormulaC20H35IN4O2
Molecular Weight490.43 g/mol
Exact Mass490.18
IUPAC Name2-[2-(azepan-1-yl)-3-methylbutyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(OC)c(N/C(N)=N/CC(C(C)C)N2CCCCCC2)c1.I
InChIInChI=1S/C20H34N4O2.HI/c1-15(2)18(24-11-7-5-6-8-12-24)14-22-20(21)23-17-13-16(25-3)9-10-19(17)26-4;/h9-10,13,15,18H,5-8,11-12,14H2,1-4H3,(H3,21,22,23);1H
InChIKeyZILBMFQLADFABO-UHFFFAOYSA-N
XLogP3.95
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.43
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(2,5-dimethoxyphenyl)-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111096057
1-(2,5-dimethoxyphenyl)-2-[2-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111056619
1-(2,5-dimethoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111058327
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111067352
1-(2,5-dimethoxyphenyl)-2-(4-methylpentyl)guanidine;hydroiodide
CID 111054914
1-(2,5-dimethoxyphenyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111821109
2-[2-[cyclohexyl(methyl)amino]ethyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111057300
1-(2,5-dimethoxyphenyl)-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111820249
1-(3,4-dimethylphenyl)-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine
CID 111042515
1-(2,5-dimethoxyphenyl)-2-[3-(dimethylamino)propyl]guanidine
CID 111023903
2-but-3-ynyl-1-(2,5-dimethoxyphenyl)guanidine
CID 119147803
1-(2,5-dimethoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111056693

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)-3-methylbutyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(azepan-1-yl)-3-methylbutyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide (CID 111042316) is 2-[2-(azepan-1-yl)-3-methylbutyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(azepan-1-yl)-3-methylbutyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(azepan-1-yl)-3-methylbutyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide is COc1ccc(OC)c(N/C(N)=N/CC(C(C)C)N2CCCCCC2)c1.I.
What is the InChIKey of 2-[2-(azepan-1-yl)-3-methylbutyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide?
The InChIKey is ZILBMFQLADFABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2.HI/c1-15(2)18(24-11-7-5-6-8-12-24)14-22-20(21)23-17-13-16(25-3)9-10-19(17)26-4;/h9-10,13,15,18H,5-8,11-12,14H2,1-4H3,(H3,21,22,23);1H.
What are the key properties of 2-[2-(azepan-1-yl)-3-methylbutyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide?
2-[2-(azepan-1-yl)-3-methylbutyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide has a molecular weight of 490.43 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)-3-methylbutyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111042316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).