1-ethyl-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-prop-2-enylguanidine

C15H23N3O — CID 110982515

IUPAC1-ethyl-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N/Cc1cc(C)c(O)c(C)c1)NCC
InChIInChI=1S/C15H23N3O/c1-5-7-17-15(16-6-2)18-10-13-8-11(3)14(19)12(4)9-13/h5,8-9,19H,1,6-7,10H2,2-4H3,(H2,16,17,18)
InChIKeyJJQQUPIPYPAQBK-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.25
Rot. Bonds5

About 1-ethyl-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-prop-2-enylguanidine

1-ethyl-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-prop-2-enylguanidine (PubChem CID 110982515) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is 1-ethyl-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-prop-2-enylguanidine.

Molecular Properties

Compound Name1-ethyl-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-prop-2-enylguanidine
PubChem CID110982515
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name1-ethyl-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N/Cc1cc(C)c(O)c(C)c1)NCC
InChIInChI=1S/C15H23N3O/c1-5-7-17-15(16-6-2)18-10-13-8-11(3)14(19)12(4)9-13/h5,8-9,19H,1,6-7,10H2,2-4H3,(H2,16,17,18)
InChIKeyJJQQUPIPYPAQBK-UHFFFAOYSA-N
XLogP2.25
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.25
H-Bond Donors ≤ 53
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-ethyl-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982514
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 110979890
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110980003
2-[(3-cyanophenyl)methyl]-1-ethyl-3-prop-2-enylguanidine
CID 110979920
1-ethyl-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111183345
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 110980474
1-ethyl-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415774
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110983173
2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 111790766
N-tert-butyl-3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110982476
1-ethyl-3-prop-2-enyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 110980478
1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982056

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-prop-2-enylguanidine?
The IUPAC name of 1-ethyl-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-prop-2-enylguanidine (CID 110982515) is 1-ethyl-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-prop-2-enylguanidine.
What is the SMILES notation for 1-ethyl-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-prop-2-enylguanidine?
The canonical SMILES for 1-ethyl-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-prop-2-enylguanidine is C=CCN/C(=N/Cc1cc(C)c(O)c(C)c1)NCC.
What is the InChIKey of 1-ethyl-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-prop-2-enylguanidine?
The InChIKey is JJQQUPIPYPAQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O/c1-5-7-17-15(16-6-2)18-10-13-8-11(3)14(19)12(4)9-13/h5,8-9,19H,1,6-7,10H2,2-4H3,(H2,16,17,18).
What are the key properties of 1-ethyl-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-prop-2-enylguanidine?
1-ethyl-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-prop-2-enylguanidine has a molecular weight of 261.37 g/mol, XLogP of 2.25, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-prop-2-enylguanidine is sourced from PubChem (CID 110982515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).