1-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-propan-2-ylguanidine;hydroiodide

C16H28IN3O — CID 111125766

IUPAC1-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-propan-2-ylguanidine;hydroiodide
SMILESCCN/C(=N\CCc1cc(C)ccc1OC)NC(C)C.I
InChIInChI=1S/C16H27N3O.HI/c1-6-17-16(19-12(2)3)18-10-9-14-11-13(4)7-8-15(14)20-5;/h7-8,11-12H,6,9-10H2,1-5H3,(H2,17,18,19);1H
InChIKeyWIAMMWBAGFBEIQ-UHFFFAOYSA-N
MW405.32 g/mol
LogP3.13
Rot. Bonds6

About 1-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-propan-2-ylguanidine;hydroiodide

1-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-propan-2-ylguanidine;hydroiodide (PubChem CID 111125766) has the molecular formula C16H28IN3O and a molecular weight of 405.32 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-propan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-propan-2-ylguanidine;hydroiodide
PubChem CID111125766
Molecular FormulaC16H28IN3O
Molecular Weight405.32 g/mol
Exact Mass405.13
IUPAC Name1-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-propan-2-ylguanidine;hydroiodide
SMILESCCN/C(=N\CCc1cc(C)ccc1OC)NC(C)C.I
InChIInChI=1S/C16H27N3O.HI/c1-6-17-16(19-12(2)3)18-10-9-14-11-13(4)7-8-15(14)20-5;/h7-8,11-12H,6,9-10H2,1-5H3,(H2,17,18,19);1H
InChIKeyWIAMMWBAGFBEIQ-UHFFFAOYSA-N
XLogP3.13
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 53.13
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

2-[2-(2,4-dimethylphenyl)ethyl]-1-ethyl-3-propan-2-ylguanidine
CID 111125202
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-propan-2-ylguanidine
CID 111125264
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111389221
1-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide
CID 111767938
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-(2-methylpropyl)guanidine
CID 111179751
2-[2-(tert-butylamino)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
CID 111767974
1-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019526
1-ethyl-2-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-propan-2-ylguanidine
CID 111126570
1-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111388347
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
CID 111142134
2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
CID 111767958
1,3-diethyl-2-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 110913747

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-propan-2-ylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-propan-2-ylguanidine;hydroiodide (CID 111125766) is 1-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-propan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-propan-2-ylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-propan-2-ylguanidine;hydroiodide is CCN/C(=N\CCc1cc(C)ccc1OC)NC(C)C.I.
What is the InChIKey of 1-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-propan-2-ylguanidine;hydroiodide?
The InChIKey is WIAMMWBAGFBEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O.HI/c1-6-17-16(19-12(2)3)18-10-9-14-11-13(4)7-8-15(14)20-5;/h7-8,11-12H,6,9-10H2,1-5H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-propan-2-ylguanidine;hydroiodide?
1-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-propan-2-ylguanidine;hydroiodide has a molecular weight of 405.32 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-propan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111125766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).