1-(2,6-diethylphenyl)-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

C17H29IN4 — CID 111065335

IUPAC1-(2,6-diethylphenyl)-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCc1cccc(CC)c1N/C(N)=N/CC1CCN(C)C1.I
InChIInChI=1S/C17H28N4.HI/c1-4-14-7-6-8-15(5-2)16(14)20-17(18)19-11-13-9-10-21(3)12-13;/h6-8,13H,4-5,9-12H2,1-3H3,(H3,18,19,20);1H
InChIKeyYDEBOEHYNSFDSZ-UHFFFAOYSA-N
MW416.35 g/mol
LogP3.11
Rot. Bonds5

About 1-(2,6-diethylphenyl)-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

1-(2,6-diethylphenyl)-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111065335) has the molecular formula C17H29IN4 and a molecular weight of 416.35 g/mol. Its IUPAC name is 1-(2,6-diethylphenyl)-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,6-diethylphenyl)-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
PubChem CID111065335
Molecular FormulaC17H29IN4
Molecular Weight416.35 g/mol
Exact Mass416.14
IUPAC Name1-(2,6-diethylphenyl)-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCc1cccc(CC)c1N/C(N)=N/CC1CCN(C)C1.I
InChIInChI=1S/C17H28N4.HI/c1-4-14-7-6-8-15(5-2)16(14)20-17(18)19-11-13-9-10-21(3)12-13;/h6-8,13H,4-5,9-12H2,1-3H3,(H3,18,19,20);1H
InChIKeyYDEBOEHYNSFDSZ-UHFFFAOYSA-N
XLogP3.11
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 53.11
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-(2,6-diethylphenyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111081775
2-(cyclopropylmethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide
CID 111040778
1-(2,6-diethylphenyl)-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine
CID 111803616
2-[(1-methylpyrrolidin-3-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111065361
1-(3,4-dimethylphenyl)-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111065327
1-(2,6-diethylphenyl)-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111026543
1-(2,6-diethylphenyl)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111808189
1-(2,6-diethylphenyl)-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111057091
2-[(1-methylpyrrolidin-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111065345
1-[4-[[amino-(2,6-diethylanilino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111060530
1-hydroxy-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 62482086
1-(3-methoxyphenyl)-2-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111086732

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diethylphenyl)-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2,6-diethylphenyl)-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (CID 111065335) is 1-(2,6-diethylphenyl)-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2,6-diethylphenyl)-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2,6-diethylphenyl)-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is CCc1cccc(CC)c1N/C(N)=N/CC1CCN(C)C1.I.
What is the InChIKey of 1-(2,6-diethylphenyl)-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is YDEBOEHYNSFDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4.HI/c1-4-14-7-6-8-15(5-2)16(14)20-17(18)19-11-13-9-10-21(3)12-13;/h6-8,13H,4-5,9-12H2,1-3H3,(H3,18,19,20);1H.
What are the key properties of 1-(2,6-diethylphenyl)-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
1-(2,6-diethylphenyl)-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 416.35 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diethylphenyl)-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111065335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).