2-[2-(3,5-dimethylphenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide

C15H26IN3O — CID 111818651

IUPAC2-[2-(3,5-dimethylphenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/CCc1cc(C)cc(C)c1.I
InChIInChI=1S/C15H25N3O.HI/c1-11-7-12(2)9-14(8-11)5-6-17-15(16)18-13(3)10-19-4;/h7-9,13H,5-6,10H2,1-4H3,(H3,16,17,18);1H
InChIKeyJTYISPDQCJPCPE-UHFFFAOYSA-N
MW391.30 g/mol
LogP2.40
Rot. Bonds6

About 2-[2-(3,5-dimethylphenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide

2-[2-(3,5-dimethylphenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide (PubChem CID 111818651) has the molecular formula C15H26IN3O and a molecular weight of 391.30 g/mol. Its IUPAC name is 2-[2-(3,5-dimethylphenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3,5-dimethylphenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
PubChem CID111818651
Molecular FormulaC15H26IN3O
Molecular Weight391.30 g/mol
Exact Mass391.11
IUPAC Name2-[2-(3,5-dimethylphenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/CCc1cc(C)cc(C)c1.I
InChIInChI=1S/C15H25N3O.HI/c1-11-7-12(2)9-14(8-11)5-6-17-15(16)18-13(3)10-19-4;/h7-9,13H,5-6,10H2,1-4H3,(H3,16,17,18);1H
InChIKeyJTYISPDQCJPCPE-UHFFFAOYSA-N
XLogP2.40
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.30
LogP ≤ 52.40
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-(1-methoxypropan-2-yl)-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111077790
methyl 4-[2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]benzoate;hydroiodide
CID 111040660
1-(1-methoxypropan-2-yl)-2-[2-(2-methylphenyl)ethyl]guanidine
CID 111031315
1-(1-methoxypropan-2-yl)-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 111049808
2-[2-(2,6-difluorophenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111060754
2-[2-(1-benzofuran-2-yl)ethyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111818050
2-[2-(2-chlorophenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111044414
3-[2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]-N-methylbenzamide
CID 111817584
2-[2-(2,5-dimethoxyphenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111044494
2-[[4-(methoxymethyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111053894
1-(1-methoxypropan-2-yl)-2-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
CID 111859626
2-[2-(2-ethoxyphenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111100181

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethylphenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(3,5-dimethylphenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide (CID 111818651) is 2-[2-(3,5-dimethylphenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3,5-dimethylphenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(3,5-dimethylphenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide is COCC(C)N/C(N)=N/CCc1cc(C)cc(C)c1.I.
What is the InChIKey of 2-[2-(3,5-dimethylphenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The InChIKey is JTYISPDQCJPCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O.HI/c1-11-7-12(2)9-14(8-11)5-6-17-15(16)18-13(3)10-19-4;/h7-9,13H,5-6,10H2,1-4H3,(H3,16,17,18);1H.
What are the key properties of 2-[2-(3,5-dimethylphenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
2-[2-(3,5-dimethylphenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide has a molecular weight of 391.30 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethylphenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111818651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).