1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-prop-2-enylguanidine

C19H29N3O — CID 110980036

IUPAC1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N/CC1(c2ccccc2C)CCOCC1)NCC
InChIInChI=1S/C19H29N3O/c1-4-12-21-18(20-5-2)22-15-19(10-13-23-14-11-19)17-9-7-6-8-16(17)3/h4,6-9H,1,5,10-15H2,2-3H3,(H2,20,21,22)
InChIKeyAGPHVQMYUFCRMQ-UHFFFAOYSA-N
MW315.46 g/mol
LogP2.78
Rot. Bonds6

About 1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-prop-2-enylguanidine

1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-prop-2-enylguanidine (PubChem CID 110980036) has the molecular formula C19H29N3O and a molecular weight of 315.46 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-prop-2-enylguanidine.

Molecular Properties

Compound Name1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-prop-2-enylguanidine
PubChem CID110980036
Molecular FormulaC19H29N3O
Molecular Weight315.46 g/mol
Exact Mass315.23
IUPAC Name1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N/CC1(c2ccccc2C)CCOCC1)NCC
InChIInChI=1S/C19H29N3O/c1-4-12-21-18(20-5-2)22-15-19(10-13-23-14-11-19)17-9-7-6-8-16(17)3/h4,6-9H,1,5,10-15H2,2-3H3,(H2,20,21,22)
InChIKeyAGPHVQMYUFCRMQ-UHFFFAOYSA-N
XLogP2.78
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 52.78
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-ethyl-3-(2-methoxyethyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 110939501
1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344972
2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110980033
1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(2-morpholin-4-ylpropyl)guanidine
CID 111020871
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111715478
1-ethyl-2-[(1-phenylcyclopropyl)methyl]-3-prop-2-enylguanidine
CID 110982843
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111279719
1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934139
1-ethyl-3-prop-2-enyl-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide
CID 110980027
4-acetyl-N-ethyl-N'-[[4-(2-methylphenyl)oxan-4-yl]methyl]piperazine-1-carboximidamide
CID 110962467
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111700499
1-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981184

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-prop-2-enylguanidine?
The IUPAC name of 1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-prop-2-enylguanidine (CID 110980036) is 1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-prop-2-enylguanidine.
What is the SMILES notation for 1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-prop-2-enylguanidine?
The canonical SMILES for 1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-prop-2-enylguanidine is C=CCN/C(=N/CC1(c2ccccc2C)CCOCC1)NCC.
What is the InChIKey of 1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-prop-2-enylguanidine?
The InChIKey is AGPHVQMYUFCRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O/c1-4-12-21-18(20-5-2)22-15-19(10-13-23-14-11-19)17-9-7-6-8-16(17)3/h4,6-9H,1,5,10-15H2,2-3H3,(H2,20,21,22).
What are the key properties of 1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-prop-2-enylguanidine?
1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-prop-2-enylguanidine has a molecular weight of 315.46 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-prop-2-enylguanidine is sourced from PubChem (CID 110980036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).