2-methyl-1-(2-phenylethyl)-3-prop-2-ynylguanidine;hydroiodide

C13H18IN3 — CID 111134716

IUPAC2-methyl-1-(2-phenylethyl)-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N\C)NCCc1ccccc1.I
InChIInChI=1S/C13H17N3.HI/c1-3-10-15-13(14-2)16-11-9-12-7-5-4-6-8-12;/h1,4-8H,9-11H2,2H3,(H2,14,15,16);1H
InChIKeyCRURLHBQLFAKOQ-UHFFFAOYSA-N
MW343.21 g/mol
LogP1.65
Rot. Bonds4

About 2-methyl-1-(2-phenylethyl)-3-prop-2-ynylguanidine;hydroiodide

2-methyl-1-(2-phenylethyl)-3-prop-2-ynylguanidine;hydroiodide (PubChem CID 111134716) has the molecular formula C13H18IN3 and a molecular weight of 343.21 g/mol. Its IUPAC name is 2-methyl-1-(2-phenylethyl)-3-prop-2-ynylguanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-phenylethyl)-3-prop-2-ynylguanidine;hydroiodide
PubChem CID111134716
Molecular FormulaC13H18IN3
Molecular Weight343.21 g/mol
Exact Mass343.05
IUPAC Name2-methyl-1-(2-phenylethyl)-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N\C)NCCc1ccccc1.I
InChIInChI=1S/C13H17N3.HI/c1-3-10-15-13(14-2)16-11-9-12-7-5-4-6-8-12;/h1,4-8H,9-11H2,2H3,(H2,14,15,16);1H
InChIKeyCRURLHBQLFAKOQ-UHFFFAOYSA-N
XLogP1.65
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.21
LogP ≤ 51.65
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

2-methyl-1-(2-phenylethyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine
CID 111134841
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 111361182
1-[(2-chlorophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135298
N-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111136020
1-[3-(dimethylamino)propyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135588
tert-butyl N-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111136274
N-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111135196
2-methyl-1-(3-methylbutan-2-yl)-3-(2-phenylethyl)guanidine;hydroiodide
CID 111001612
1-(2,2-diphenylethyl)-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 111356803
1-[2-(1-benzothiophen-3-yl)ethyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 119149117
N,N-dimethyl-3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111134186
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134970

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-phenylethyl)-3-prop-2-ynylguanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-phenylethyl)-3-prop-2-ynylguanidine;hydroiodide (CID 111134716) is 2-methyl-1-(2-phenylethyl)-3-prop-2-ynylguanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-phenylethyl)-3-prop-2-ynylguanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-phenylethyl)-3-prop-2-ynylguanidine;hydroiodide is C#CCN/C(=N\C)NCCc1ccccc1.I.
What is the InChIKey of 2-methyl-1-(2-phenylethyl)-3-prop-2-ynylguanidine;hydroiodide?
The InChIKey is CRURLHBQLFAKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3.HI/c1-3-10-15-13(14-2)16-11-9-12-7-5-4-6-8-12;/h1,4-8H,9-11H2,2H3,(H2,14,15,16);1H.
What are the key properties of 2-methyl-1-(2-phenylethyl)-3-prop-2-ynylguanidine;hydroiodide?
2-methyl-1-(2-phenylethyl)-3-prop-2-ynylguanidine;hydroiodide has a molecular weight of 343.21 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-phenylethyl)-3-prop-2-ynylguanidine;hydroiodide is sourced from PubChem (CID 111134716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).