3-[2-[ethyl(methyl)amino]ethyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide

C16H29IN4 — CID 111288870

IUPAC3-[2-[ethyl(methyl)amino]ethyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN(C)CCN/C(=N\C)N(C)Cc1ccc(C)cc1.I
InChIInChI=1S/C16H28N4.HI/c1-6-19(4)12-11-18-16(17-3)20(5)13-15-9-7-14(2)8-10-15;/h7-10H,6,11-13H2,1-5H3,(H,17,18);1H
InChIKeyOOYXZVAIZKTBIR-UHFFFAOYSA-N
MW404.34 g/mol
LogP2.57
Rot. Bonds6

About 3-[2-[ethyl(methyl)amino]ethyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide

3-[2-[ethyl(methyl)amino]ethyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111288870) has the molecular formula C16H29IN4 and a molecular weight of 404.34 g/mol. Its IUPAC name is 3-[2-[ethyl(methyl)amino]ethyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-[2-[ethyl(methyl)amino]ethyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111288870
Molecular FormulaC16H29IN4
Molecular Weight404.34 g/mol
Exact Mass404.14
IUPAC Name3-[2-[ethyl(methyl)amino]ethyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN(C)CCN/C(=N\C)N(C)Cc1ccc(C)cc1.I
InChIInChI=1S/C16H28N4.HI/c1-6-19(4)12-11-18-16(17-3)20(5)13-15-9-7-14(2)8-10-15;/h7-10H,6,11-13H2,1-5H3,(H,17,18);1H
InChIKeyOOYXZVAIZKTBIR-UHFFFAOYSA-N
XLogP2.57
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 52.57
H-Bond Donors ≤ 51
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

3-[2-[ethyl(methyl)amino]ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111306512
3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111288922
1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111289898
methyl 3-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111289238
1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111289462
1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111289904
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111272548
N-[2-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111289097
2,3-diethyl-1-methyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111288888
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111274756
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111293261
3-[2-[benzyl(methyl)amino]ethyl]-1-butyl-1,2-dimethylguanidine
CID 111158859

Frequently Asked Questions

What is the IUPAC name of 3-[2-[ethyl(methyl)amino]ethyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 3-[2-[ethyl(methyl)amino]ethyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide (CID 111288870) is 3-[2-[ethyl(methyl)amino]ethyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-[2-[ethyl(methyl)amino]ethyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 3-[2-[ethyl(methyl)amino]ethyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide is CCN(C)CCN/C(=N\C)N(C)Cc1ccc(C)cc1.I.
What is the InChIKey of 3-[2-[ethyl(methyl)amino]ethyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is OOYXZVAIZKTBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4.HI/c1-6-19(4)12-11-18-16(17-3)20(5)13-15-9-7-14(2)8-10-15;/h7-10H,6,11-13H2,1-5H3,(H,17,18);1H.
What are the key properties of 3-[2-[ethyl(methyl)amino]ethyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide?
3-[2-[ethyl(methyl)amino]ethyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 404.34 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[ethyl(methyl)amino]ethyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111288870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).