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

C18H33IN4 — CID 111900250

IUPAC1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C)c1)NCCN(C)C(C)CC.I
InChIInChI=1S/C18H32N4.HI/c1-6-16(4)22(5)12-11-20-18(19-7-2)21-14-17-10-8-9-15(3)13-17;/h8-10,13,16H,6-7,11-12,14H2,1-5H3,(H2,19,20,21);1H
InChIKeyZIUDIPNCZDACJW-UHFFFAOYSA-N
MW432.39 g/mol
LogP3.40
Rot. Bonds8

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

1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111900250) 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-[(3-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111900250
Molecular FormulaC18H33IN4
Molecular Weight432.39 g/mol
Exact Mass432.17
IUPAC Name1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C)c1)NCCN(C)C(C)CC.I
InChIInChI=1S/C18H32N4.HI/c1-6-16(4)22(5)12-11-20-18(19-7-2)21-14-17-10-8-9-15(3)13-17;/h8-10,13,16H,6-7,11-12,14H2,1-5H3,(H2,19,20,21);1H
InChIKeyZIUDIPNCZDACJW-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-methylphenyl)methyl]guanidine;hydroiodide
CID 111359161
1-butan-2-yl-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 110946251
1-[3-(diethylamino)propyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine
CID 111901375
N-[2-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]ethyl]acetamide
CID 111899999
1-(2-ethoxyethyl)-3-ethyl-2-[(3-methylphenyl)methyl]guanidine
CID 111895195
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111217524
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111899698
methyl 5-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 111900506
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111901364
1-[2-(diethylamino)ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide
CID 111878070
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111131057
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[(3-methylphenyl)methyl]guanidine
CID 111355286

Frequently Asked Questions

What is the IUPAC name of 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide (CID 111900250) is 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(C)c1)NCCN(C)C(C)CC.I.
What is the InChIKey of 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is ZIUDIPNCZDACJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4.HI/c1-6-16(4)22(5)12-11-20-18(19-7-2)21-14-17-10-8-9-15(3)13-17;/h8-10,13,16H,6-7,11-12,14H2,1-5H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide?
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[(3-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-[(3-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111900250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).