2-methyl-1-[[3-(phenoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide

C19H24IN3O — CID 110983099

IUPAC2-methyl-1-[[3-(phenoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCc1cccc(COc2ccccc2)c1.I
InChIInChI=1S/C19H23N3O.HI/c1-3-12-21-19(20-2)22-14-16-8-7-9-17(13-16)15-23-18-10-5-4-6-11-18;/h3-11,13H,1,12,14-15H2,2H3,(H2,20,21,22);1H
InChIKeyBJKSKHCRRJQJHN-UHFFFAOYSA-N
MW437.33 g/mol
LogP3.73
Rot. Bonds7

About 2-methyl-1-[[3-(phenoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide

2-methyl-1-[[3-(phenoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide (PubChem CID 110983099) has the molecular formula C19H24IN3O and a molecular weight of 437.33 g/mol. Its IUPAC name is 2-methyl-1-[[3-(phenoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[3-(phenoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
PubChem CID110983099
Molecular FormulaC19H24IN3O
Molecular Weight437.33 g/mol
Exact Mass437.10
IUPAC Name2-methyl-1-[[3-(phenoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCc1cccc(COc2ccccc2)c1.I
InChIInChI=1S/C19H23N3O.HI/c1-3-12-21-19(20-2)22-14-16-8-7-9-17(13-16)15-23-18-10-5-4-6-11-18;/h3-11,13H,1,12,14-15H2,2H3,(H2,20,21,22);1H
InChIKeyBJKSKHCRRJQJHN-UHFFFAOYSA-N
XLogP3.73
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.33
LogP ≤ 53.73
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

1-[(3-methoxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 110981529
2-methyl-1-prop-2-enyl-3-[(3-propoxyphenyl)methyl]guanidine
CID 110980915
1-(cyclopropylmethyl)-2-methyl-3-[[3-(phenoxymethyl)phenyl]methyl]guanidine
CID 111869560
2-methyl-1-[[3-(phenoxymethyl)phenyl]methyl]-3-propan-2-ylguanidine
CID 111125270
N,N-dimethyl-2-[3-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide
CID 110979574
N-tert-butyl-2-[[N'-methyl-N-[[3-(phenoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111383537
1-[(3-bromophenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 110981617
1-benzyl-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110952393
2-methyl-1-[[2-(phenylmethoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine
CID 110979986
1-benzyl-3-[[3-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 110952404
1-[(3-cyclohexyloxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 111568909
2-methyl-1-[[3-(phenoxymethyl)phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585575

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[3-(phenoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[3-(phenoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide (CID 110983099) is 2-methyl-1-[[3-(phenoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[3-(phenoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[3-(phenoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N\C)NCc1cccc(COc2ccccc2)c1.I.
What is the InChIKey of 2-methyl-1-[[3-(phenoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is BJKSKHCRRJQJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O.HI/c1-3-12-21-19(20-2)22-14-16-8-7-9-17(13-16)15-23-18-10-5-4-6-11-18;/h3-11,13H,1,12,14-15H2,2H3,(H2,20,21,22);1H.
What are the key properties of 2-methyl-1-[[3-(phenoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide?
2-methyl-1-[[3-(phenoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 437.33 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[3-(phenoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 110983099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).