1-ethyl-2-[2-methyl-2-(3-methylphenyl)propyl]-3-prop-2-ynylguanidine;hydroiodide

C17H26IN3 — CID 111848932

IUPAC1-ethyl-2-[2-methyl-2-(3-methylphenyl)propyl]-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N/CC(C)(C)c1cccc(C)c1)NCC.I
InChIInChI=1S/C17H25N3.HI/c1-6-11-19-16(18-7-2)20-13-17(4,5)15-10-8-9-14(3)12-15;/h1,8-10,12H,7,11,13H2,2-5H3,(H2,18,19,20);1H
InChIKeyAGUFSMLDUWPHFJ-UHFFFAOYSA-N
MW399.32 g/mol
LogP3.08
Rot. Bonds5

About 1-ethyl-2-[2-methyl-2-(3-methylphenyl)propyl]-3-prop-2-ynylguanidine;hydroiodide

1-ethyl-2-[2-methyl-2-(3-methylphenyl)propyl]-3-prop-2-ynylguanidine;hydroiodide (PubChem CID 111848932) has the molecular formula C17H26IN3 and a molecular weight of 399.32 g/mol. Its IUPAC name is 1-ethyl-2-[2-methyl-2-(3-methylphenyl)propyl]-3-prop-2-ynylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-methyl-2-(3-methylphenyl)propyl]-3-prop-2-ynylguanidine;hydroiodide
PubChem CID111848932
Molecular FormulaC17H26IN3
Molecular Weight399.32 g/mol
Exact Mass399.12
IUPAC Name1-ethyl-2-[2-methyl-2-(3-methylphenyl)propyl]-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N/CC(C)(C)c1cccc(C)c1)NCC.I
InChIInChI=1S/C17H25N3.HI/c1-6-11-19-16(18-7-2)20-13-17(4,5)15-10-8-9-14(3)12-15;/h1,8-10,12H,7,11,13H2,2-5H3,(H2,18,19,20);1H
InChIKeyAGUFSMLDUWPHFJ-UHFFFAOYSA-N
XLogP3.08
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.32
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[N-ethyl-N'-[2-methyl-2-(3-methylphenyl)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111928403
1-ethyl-2-[2-(4-methoxyphenyl)-2-methylpropyl]-3-prop-2-ynylguanidine
CID 111850268
1-ethyl-2-[2-methyl-2-(3-methylphenyl)propyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111146705
2-[[ethylamino-[[2-methyl-2-(3-methylphenyl)propyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365322
1-ethyl-2-(2-methyl-2-phenylpropyl)-3-propylguanidine;hydroiodide
CID 111225902
1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-prop-2-enylguanidine
CID 111624782
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111661036
2-[(3-cyanophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111850341
2-[2-methyl-2-(3-methylphenyl)propyl]-1-(2-methylpropyl)guanidine
CID 111088072
1-ethyl-3-prop-2-ynyl-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine
CID 136921991
1-(2-ethoxyethyl)-3-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine
CID 111625670
1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111625741

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-methyl-2-(3-methylphenyl)propyl]-3-prop-2-ynylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-methyl-2-(3-methylphenyl)propyl]-3-prop-2-ynylguanidine;hydroiodide (CID 111848932) is 1-ethyl-2-[2-methyl-2-(3-methylphenyl)propyl]-3-prop-2-ynylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-methyl-2-(3-methylphenyl)propyl]-3-prop-2-ynylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-methyl-2-(3-methylphenyl)propyl]-3-prop-2-ynylguanidine;hydroiodide is C#CCN/C(=N/CC(C)(C)c1cccc(C)c1)NCC.I.
What is the InChIKey of 1-ethyl-2-[2-methyl-2-(3-methylphenyl)propyl]-3-prop-2-ynylguanidine;hydroiodide?
The InChIKey is AGUFSMLDUWPHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3.HI/c1-6-11-19-16(18-7-2)20-13-17(4,5)15-10-8-9-14(3)12-15;/h1,8-10,12H,7,11,13H2,2-5H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-2-[2-methyl-2-(3-methylphenyl)propyl]-3-prop-2-ynylguanidine;hydroiodide?
1-ethyl-2-[2-methyl-2-(3-methylphenyl)propyl]-3-prop-2-ynylguanidine;hydroiodide has a molecular weight of 399.32 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-methyl-2-(3-methylphenyl)propyl]-3-prop-2-ynylguanidine;hydroiodide is sourced from PubChem (CID 111848932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).