3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4-ethylphenyl)methyl]-1,2-dimethylguanidine;hydroiodide

C19H30IN3O — CID 109392035

IUPAC3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4-ethylphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESCCc1ccc(CN(C)/C(=N/C)NCCC2=CCOCC2)cc1.I
InChIInChI=1S/C19H29N3O.HI/c1-4-16-5-7-18(8-6-16)15-22(3)19(20-2)21-12-9-17-10-13-23-14-11-17;/h5-8,10H,4,9,11-15H2,1-3H3,(H,20,21);1H
InChIKeyIRUSKWYLHSFXFO-UHFFFAOYSA-N
MW443.37 g/mol
LogP3.61
Rot. Bonds6

About 3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4-ethylphenyl)methyl]-1,2-dimethylguanidine;hydroiodide

3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4-ethylphenyl)methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 109392035) has the molecular formula C19H30IN3O and a molecular weight of 443.37 g/mol. Its IUPAC name is 3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4-ethylphenyl)methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4-ethylphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID109392035
Molecular FormulaC19H30IN3O
Molecular Weight443.37 g/mol
Exact Mass443.14
IUPAC Name3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4-ethylphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESCCc1ccc(CN(C)/C(=N/C)NCCC2=CCOCC2)cc1.I
InChIInChI=1S/C19H29N3O.HI/c1-4-16-5-7-18(8-6-16)15-22(3)19(20-2)21-12-9-17-10-13-23-14-11-17;/h5-8,10H,4,9,11-15H2,1-3H3,(H,20,21);1H
InChIKeyIRUSKWYLHSFXFO-UHFFFAOYSA-N
XLogP3.61
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.37
LogP ≤ 53.61
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(4-bromophenyl)methyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethylguanidine
CID 109392092
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 109392693
3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 109392747
1-[(5-chlorothiophen-2-yl)methyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 109392571
3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 109392701
1-[2-(4-chlorophenoxy)ethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 109392177
1-[2-(4-chlorophenoxy)ethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethylguanidine
CID 109392178
3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethyl-1-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide
CID 109393047
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine
CID 109392002
1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[2-(oxolan-2-yl)ethyl]guanidine
CID 111282873
1-[3-[benzyl(methyl)amino]butyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine
CID 109393734
1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111283136

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4-ethylphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4-ethylphenyl)methyl]-1,2-dimethylguanidine;hydroiodide (CID 109392035) is 3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4-ethylphenyl)methyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4-ethylphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4-ethylphenyl)methyl]-1,2-dimethylguanidine;hydroiodide is CCc1ccc(CN(C)/C(=N/C)NCCC2=CCOCC2)cc1.I.
What is the InChIKey of 3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4-ethylphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is IRUSKWYLHSFXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O.HI/c1-4-16-5-7-18(8-6-16)15-22(3)19(20-2)21-12-9-17-10-13-23-14-11-17;/h5-8,10H,4,9,11-15H2,1-3H3,(H,20,21);1H.
What are the key properties of 3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4-ethylphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4-ethylphenyl)methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 443.37 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4-ethylphenyl)methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 109392035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).