1,1-diethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine

C15H23N3O — CID 111810186

IUPAC1,1-diethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
SMILESC=CCOc1ccccc1C/N=C(\N)N(CC)CC
InChIInChI=1S/C15H23N3O/c1-4-11-19-14-10-8-7-9-13(14)12-17-15(16)18(5-2)6-3/h4,7-10H,1,5-6,11-12H2,2-3H3,(H2,16,17)
InChIKeyIOHMIIPMJDQCTI-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.41
Rot. Bonds7

About 1,1-diethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine

1,1-diethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine (PubChem CID 111810186) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is 1,1-diethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1,1-diethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
PubChem CID111810186
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name1,1-diethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
SMILESC=CCOc1ccccc1C/N=C(\N)N(CC)CC
InChIInChI=1S/C15H23N3O/c1-4-11-19-14-10-8-7-9-13(14)12-17-15(16)18(5-2)6-3/h4,7-10H,1,5-6,11-12H2,2-3H3,(H2,16,17)
InChIKeyIOHMIIPMJDQCTI-UHFFFAOYSA-N
XLogP2.41
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.41
H-Bond Donors ≤ 51
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

2-[(2-ethoxyphenyl)methyl]-1,1-diethylguanidine
CID 111044278
1-tert-butyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111810192
2-[(2-cyclobutyloxyphenyl)methyl]-1,1-diethylguanidine
CID 111816448
N'-[(2-prop-2-enoxyphenyl)methyl]piperidine-1-carboximidamide
CID 111810182
1-[4-(diethylamino)butyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556981
1,1-diethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 111053695
1,1-diethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111070705
(2-prop-2-enoxyphenyl)methanol
CID 11137475
N-[(2-prop-2-enoxyphenyl)methyl]ethanamine
CID 11988163
N,N-dimethyl-2-[[N-(2-methylprop-2-enyl)-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111557000
1-(2,5-dimethoxyphenyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111810172
N-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111556352

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The IUPAC name of 1,1-diethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine (CID 111810186) is 1,1-diethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1,1-diethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The canonical SMILES for 1,1-diethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine is C=CCOc1ccccc1C/N=C(\N)N(CC)CC.
What is the InChIKey of 1,1-diethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The InChIKey is IOHMIIPMJDQCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O/c1-4-11-19-14-10-8-7-9-13(14)12-17-15(16)18(5-2)6-3/h4,7-10H,1,5-6,11-12H2,2-3H3,(H2,16,17).
What are the key properties of 1,1-diethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine?
1,1-diethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine has a molecular weight of 261.37 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111810186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).