1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide

C20H36IN5 — CID 111194275

IUPAC1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccn1)NCC(C(C)C)N1CCCCCC1.I
InChIInChI=1S/C20H35N5.HI/c1-17(2)19(25-14-8-4-5-9-15-25)16-24-20(21-3)23-13-11-18-10-6-7-12-22-18;/h6-7,10,12,17,19H,4-5,8-9,11,13-16H2,1-3H3,(H2,21,23,24);1H
InChIKeyWKWFEFLQIZDWOA-UHFFFAOYSA-N
MW473.45 g/mol
LogP3.31
Rot. Bonds7

About 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide

1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (PubChem CID 111194275) has the molecular formula C20H36IN5 and a molecular weight of 473.45 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
PubChem CID111194275
Molecular FormulaC20H36IN5
Molecular Weight473.45 g/mol
Exact Mass473.20
IUPAC Name1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccn1)NCC(C(C)C)N1CCCCCC1.I
InChIInChI=1S/C20H35N5.HI/c1-17(2)19(25-14-8-4-5-9-15-25)16-24-20(21-3)23-13-11-18-10-6-7-12-22-18;/h6-7,10,12,17,19H,4-5,8-9,11,13-16H2,1-3H3,(H2,21,23,24);1H
InChIKeyWKWFEFLQIZDWOA-UHFFFAOYSA-N
XLogP3.31
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.45
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(azepan-1-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111192230
1-[2-(2,3-dihydroindol-1-yl)propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192975
1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109406838
1-(2,2-dicyclopropylethyl)-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111500308
2-methyl-1-(5-piperidin-1-ylpentyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111782050
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111192554
2-methyl-1-(2-methyl-3-morpholin-4-ylpropyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111835831
1-butan-2-yl-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 75534590
2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111496099
1-[2-[cyclopropyl(methyl)amino]propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194627
2-methyl-1-[2-(N-methylanilino)propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192223
1-cyclohexyl-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 110957791

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (CID 111194275) is 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is C/N=C(\NCCc1ccccn1)NCC(C(C)C)N1CCCCCC1.I.
What is the InChIKey of 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The InChIKey is WKWFEFLQIZDWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5.HI/c1-17(2)19(25-14-8-4-5-9-15-25)16-24-20(21-3)23-13-11-18-10-6-7-12-22-18;/h6-7,10,12,17,19H,4-5,8-9,11,13-16H2,1-3H3,(H2,21,23,24);1H.
What are the key properties of 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide has a molecular weight of 473.45 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111194275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).