2-[2-[butan-2-yl(methyl)amino]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide

C15H27IN4O — CID 111096298

IUPAC2-[2-[butan-2-yl(methyl)amino]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
SMILESCCC(C)N(C)CC/N=C(\N)Nc1cccc(OC)c1.I
InChIInChI=1S/C15H26N4O.HI/c1-5-12(2)19(3)10-9-17-15(16)18-13-7-6-8-14(11-13)20-4;/h6-8,11-12H,5,9-10H2,1-4H3,(H3,16,17,18);1H
InChIKeyCQIAHLQEUCOTFB-UHFFFAOYSA-N
MW406.31 g/mol
LogP2.77
Rot. Bonds7

About 2-[2-[butan-2-yl(methyl)amino]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide

2-[2-[butan-2-yl(methyl)amino]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide (PubChem CID 111096298) has the molecular formula C15H27IN4O and a molecular weight of 406.31 g/mol. Its IUPAC name is 2-[2-[butan-2-yl(methyl)amino]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-[butan-2-yl(methyl)amino]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
PubChem CID111096298
Molecular FormulaC15H27IN4O
Molecular Weight406.31 g/mol
Exact Mass406.12
IUPAC Name2-[2-[butan-2-yl(methyl)amino]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
SMILESCCC(C)N(C)CC/N=C(\N)Nc1cccc(OC)c1.I
InChIInChI=1S/C15H26N4O.HI/c1-5-12(2)19(3)10-9-17-15(16)18-13-7-6-8-14(11-13)20-4;/h6-8,11-12H,5,9-10H2,1-4H3,(H3,16,17,18);1H
InChIKeyCQIAHLQEUCOTFB-UHFFFAOYSA-N
XLogP2.77
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.31
LogP ≤ 52.77
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

2-[2-[di(propan-2-yl)amino]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111026259
1-(3-methoxyphenyl)-2-pentylguanidine;hydroiodide
CID 111022589
2-[2-[cyclopropyl(ethyl)amino]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111096457
1-(4-methoxyphenyl)-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111096559
2-[2-(3-chlorophenyl)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111031316
1-(3-ethylphenyl)-2-[2-(3-methoxyphenyl)ethyl]guanidine
CID 111046944
2-[2-(3,5-difluorophenyl)ethyl]-1-(3-methoxyphenyl)guanidine
CID 111090273
2-[2-(2-butoxyethoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111821840
2-[3-(N-ethylanilino)propyl]-1-(3-methoxyphenyl)guanidine
CID 111035137
1-(3-methoxyphenyl)-2-[2-(3-methylphenoxy)butyl]guanidine;hydroiodide
CID 111800259
1-(3-methoxyphenyl)-2-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111043095
2-(4,4-dimethylpentyl)-1-(3-methoxyphenyl)guanidine
CID 111818232

Frequently Asked Questions

What is the IUPAC name of 2-[2-[butan-2-yl(methyl)amino]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-[butan-2-yl(methyl)amino]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide (CID 111096298) is 2-[2-[butan-2-yl(methyl)amino]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-[butan-2-yl(methyl)amino]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-[butan-2-yl(methyl)amino]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide is CCC(C)N(C)CC/N=C(\N)Nc1cccc(OC)c1.I.
What is the InChIKey of 2-[2-[butan-2-yl(methyl)amino]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is CQIAHLQEUCOTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O.HI/c1-5-12(2)19(3)10-9-17-15(16)18-13-7-6-8-14(11-13)20-4;/h6-8,11-12H,5,9-10H2,1-4H3,(H3,16,17,18);1H.
What are the key properties of 2-[2-[butan-2-yl(methyl)amino]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
2-[2-[butan-2-yl(methyl)amino]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 406.31 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[butan-2-yl(methyl)amino]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111096298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).