2-methyl-1-[[2-(phenylmethoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine

C20H25N3O — CID 110979986

IUPAC2-methyl-1-[[2-(phenylmethoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCc1ccccc1COCc1ccccc1
InChIInChI=1S/C20H25N3O/c1-3-13-22-20(21-2)23-14-18-11-7-8-12-19(18)16-24-15-17-9-5-4-6-10-17/h3-12H,1,13-16H2,2H3,(H2,21,22,23)
InChIKeyQCCDQKWSXNHAAQ-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.25
Rot. Bonds8

About 2-methyl-1-[[2-(phenylmethoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine

2-methyl-1-[[2-(phenylmethoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine (PubChem CID 110979986) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 2-methyl-1-[[2-(phenylmethoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine.

Molecular Properties

Compound Name2-methyl-1-[[2-(phenylmethoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine
PubChem CID110979986
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name2-methyl-1-[[2-(phenylmethoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCc1ccccc1COCc1ccccc1
InChIInChI=1S/C20H25N3O/c1-3-13-22-20(21-2)23-14-18-11-7-8-12-19(18)16-24-15-17-9-5-4-6-10-17/h3-12H,1,13-16H2,2H3,(H2,21,22,23)
InChIKeyQCCDQKWSXNHAAQ-UHFFFAOYSA-N
XLogP3.25
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.25
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110979997
1-butyl-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111151109
2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-prop-2-enylguanidine
CID 110980075
1-(3-ethoxypropyl)-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111222302
2-methyl-1-(2-methylcyclopropyl)-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111963526
1-cyclopentyl-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110989938
1-[(2-methoxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 110981483
2-methyl-1-(4-methylsulfanylbutyl)-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 111627168
2-methyl-1-[[3-(phenoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110983099
2-methyl-1-[[2-(phenylmethoxymethyl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191631
2-methyl-1-[[2-(phenylmethoxymethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111953114
1-benzyl-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110952393

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[2-(phenylmethoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine?
The IUPAC name of 2-methyl-1-[[2-(phenylmethoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine (CID 110979986) is 2-methyl-1-[[2-(phenylmethoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine.
What is the SMILES notation for 2-methyl-1-[[2-(phenylmethoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine?
The canonical SMILES for 2-methyl-1-[[2-(phenylmethoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine is C=CCN/C(=N\C)NCc1ccccc1COCc1ccccc1.
What is the InChIKey of 2-methyl-1-[[2-(phenylmethoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine?
The InChIKey is QCCDQKWSXNHAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O/c1-3-13-22-20(21-2)23-14-18-11-7-8-12-19(18)16-24-15-17-9-5-4-6-10-17/h3-12H,1,13-16H2,2H3,(H2,21,22,23).
What are the key properties of 2-methyl-1-[[2-(phenylmethoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine?
2-methyl-1-[[2-(phenylmethoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine has a molecular weight of 323.44 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[2-(phenylmethoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine is sourced from PubChem (CID 110979986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).