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

C18H33IN4 — CID 111359161

IUPAC1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1C)NCCN(C)C(C)CC.I
InChIInChI=1S/C18H32N4.HI/c1-6-16(4)22(5)13-12-20-18(19-7-2)21-14-17-11-9-8-10-15(17)3;/h8-11,16H,6-7,12-14H2,1-5H3,(H2,19,20,21);1H
InChIKeyCHKYXXFVWLPGBY-UHFFFAOYSA-N
MW432.39 g/mol
LogP3.40
Rot. Bonds8

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

1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111359161) has the molecular formula C18H33IN4 and a molecular weight of 432.39 g/mol. Its IUPAC name is 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111359161
Molecular FormulaC18H33IN4
Molecular Weight432.39 g/mol
Exact Mass432.17
IUPAC Name1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1C)NCCN(C)C(C)CC.I
InChIInChI=1S/C18H32N4.HI/c1-6-16(4)22(5)13-12-20-18(19-7-2)21-14-17-11-9-8-10-15(17)3;/h8-11,16H,6-7,12-14H2,1-5H3,(H2,19,20,21);1H
InChIKeyCHKYXXFVWLPGBY-UHFFFAOYSA-N
XLogP3.40
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.39
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111217524
1-[2-(diethylamino)ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine
CID 111360277
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-[[2-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine
CID 111865384
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111900250
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360247
1-butan-2-yl-3-ethyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 110945407
N-butan-2-yl-3-[[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111359085
1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine
CID 111360467
1-ethyl-2-[(2-methylphenyl)methyl]-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 111360727
1-[2-(tert-butylamino)ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine
CID 111766901
1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111852192
1-ethyl-2-[(2-methylphenyl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111360555

Frequently Asked Questions

What is the IUPAC name of 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide (CID 111359161) is 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1C)NCCN(C)C(C)CC.I.
What is the InChIKey of 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is CHKYXXFVWLPGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4.HI/c1-6-16(4)22(5)13-12-20-18(19-7-2)21-14-17-11-9-8-10-15(17)3;/h8-11,16H,6-7,12-14H2,1-5H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide?
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 432.39 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111359161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).