2-methyl-1-(1-phenylethyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide

C20H26IN3O — CID 111982744

IUPAC2-methyl-1-(1-phenylethyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
SMILESC=CCOc1ccccc1CN/C(=N/C)NC(C)c1ccccc1.I
InChIInChI=1S/C20H25N3O.HI/c1-4-14-24-19-13-9-8-12-18(19)15-22-20(21-3)23-16(2)17-10-6-5-7-11-17;/h4-13,16H,1,14-15H2,2-3H3,(H2,21,22,23);1H
InChIKeyAOAHRTYKTQVXAQ-UHFFFAOYSA-N
MW451.35 g/mol
LogP4.30
Rot. Bonds7

About 2-methyl-1-(1-phenylethyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide

2-methyl-1-(1-phenylethyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111982744) has the molecular formula C20H26IN3O and a molecular weight of 451.35 g/mol. Its IUPAC name is 2-methyl-1-(1-phenylethyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(1-phenylethyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111982744
Molecular FormulaC20H26IN3O
Molecular Weight451.35 g/mol
Exact Mass451.11
IUPAC Name2-methyl-1-(1-phenylethyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
SMILESC=CCOc1ccccc1CN/C(=N/C)NC(C)c1ccccc1.I
InChIInChI=1S/C20H25N3O.HI/c1-4-14-24-19-13-9-8-12-18(19)15-22-20(21-3)23-16(2)17-10-6-5-7-11-17;/h4-13,16H,1,14-15H2,2-3H3,(H2,21,22,23);1H
InChIKeyAOAHRTYKTQVXAQ-UHFFFAOYSA-N
XLogP4.30
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.35
LogP ≤ 54.30
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(1-phenylethyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111982745
2-methyl-N-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111556232
2-methyl-1-(3-methylbutyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556867
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 110948236
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111555724
3-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111556184
(1R)-1-phenyl-N-[(2-prop-2-enoxyphenyl)methyl]ethanamine
CID 8004461
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-prop-2-ynylguanidine
CID 111555985
1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110949905
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556669
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556461
2-methyl-1-(1-phenylethyl)-3-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 110949964

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1-phenylethyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(1-phenylethyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide (CID 111982744) is 2-methyl-1-(1-phenylethyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(1-phenylethyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(1-phenylethyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide is C=CCOc1ccccc1CN/C(=N/C)NC(C)c1ccccc1.I.
What is the InChIKey of 2-methyl-1-(1-phenylethyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is AOAHRTYKTQVXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O.HI/c1-4-14-24-19-13-9-8-12-18(19)15-22-20(21-3)23-16(2)17-10-6-5-7-11-17;/h4-13,16H,1,14-15H2,2-3H3,(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-(1-phenylethyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
2-methyl-1-(1-phenylethyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 451.35 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1-phenylethyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111982744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).