2-methyl-1-prop-2-enyl-3-[(3-propoxyphenyl)methyl]guanidine

C15H23N3O — CID 110980915

IUPAC2-methyl-1-prop-2-enyl-3-[(3-propoxyphenyl)methyl]guanidine
SMILESC=CCN/C(=N\C)NCc1cccc(OCCC)c1
InChIInChI=1S/C15H23N3O/c1-4-9-17-15(16-3)18-12-13-7-6-8-14(11-13)19-10-5-2/h4,6-8,11H,1,5,9-10,12H2,2-3H3,(H2,16,17,18)
InChIKeyMSMYMGYCFOXMIU-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.33
Rot. Bonds7

About 2-methyl-1-prop-2-enyl-3-[(3-propoxyphenyl)methyl]guanidine

2-methyl-1-prop-2-enyl-3-[(3-propoxyphenyl)methyl]guanidine (PubChem CID 110980915) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is 2-methyl-1-prop-2-enyl-3-[(3-propoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-prop-2-enyl-3-[(3-propoxyphenyl)methyl]guanidine
PubChem CID110980915
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name2-methyl-1-prop-2-enyl-3-[(3-propoxyphenyl)methyl]guanidine
SMILESC=CCN/C(=N\C)NCc1cccc(OCCC)c1
InChIInChI=1S/C15H23N3O/c1-4-9-17-15(16-3)18-12-13-7-6-8-14(11-13)19-10-5-2/h4,6-8,11H,1,5,9-10,12H2,2-3H3,(H2,16,17,18)
InChIKeyMSMYMGYCFOXMIU-UHFFFAOYSA-N
XLogP2.33
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.33
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-[(3-methoxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 110981529
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 111250672
N,N-dimethyl-2-[3-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide
CID 110979574
2-methyl-1-[[3-(phenoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110983099
2-methyl-1-[(3-propoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110968880
2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982432
2-methyl-1-[(3-propoxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471948
1-[(3-cyclohexyloxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 111568909
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine
CID 111845933
1-[(3-bromophenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 110981617
1-[(3-butoxyphenyl)methyl]-2,3-dimethylguanidine;hydroiodide
CID 110893146
N,N-dimethyl-4-[[[N'-methyl-N-[(3-propoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111872780

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-prop-2-enyl-3-[(3-propoxyphenyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-prop-2-enyl-3-[(3-propoxyphenyl)methyl]guanidine (CID 110980915) is 2-methyl-1-prop-2-enyl-3-[(3-propoxyphenyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-prop-2-enyl-3-[(3-propoxyphenyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-prop-2-enyl-3-[(3-propoxyphenyl)methyl]guanidine is C=CCN/C(=N\C)NCc1cccc(OCCC)c1.
What is the InChIKey of 2-methyl-1-prop-2-enyl-3-[(3-propoxyphenyl)methyl]guanidine?
The InChIKey is MSMYMGYCFOXMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O/c1-4-9-17-15(16-3)18-12-13-7-6-8-14(11-13)19-10-5-2/h4,6-8,11H,1,5,9-10,12H2,2-3H3,(H2,16,17,18).
What are the key properties of 2-methyl-1-prop-2-enyl-3-[(3-propoxyphenyl)methyl]guanidine?
2-methyl-1-prop-2-enyl-3-[(3-propoxyphenyl)methyl]guanidine has a molecular weight of 261.37 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-prop-2-enyl-3-[(3-propoxyphenyl)methyl]guanidine is sourced from PubChem (CID 110980915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).