1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-prop-2-enylguanidine

C19H29N3O2 — CID 110980042

IUPAC1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCC1(c2cc(C)ccc2OC)CCOCC1
InChIInChI=1S/C19H29N3O2/c1-5-10-21-18(20-3)22-14-19(8-11-24-12-9-19)16-13-15(2)6-7-17(16)23-4/h5-7,13H,1,8-12,14H2,2-4H3,(H2,20,21,22)
InChIKeyNWVROFCUDQBROS-UHFFFAOYSA-N
MW331.46 g/mol
LogP2.40
Rot. Bonds6

About 1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-prop-2-enylguanidine

1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-prop-2-enylguanidine (PubChem CID 110980042) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-prop-2-enylguanidine.

Molecular Properties

Compound Name1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-prop-2-enylguanidine
PubChem CID110980042
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCC1(c2cc(C)ccc2OC)CCOCC1
InChIInChI=1S/C19H29N3O2/c1-5-10-21-18(20-3)22-14-19(8-11-24-12-9-19)16-13-15(2)6-7-17(16)23-4/h5-7,13H,1,8-12,14H2,2-4H3,(H2,20,21,22)
InChIKeyNWVROFCUDQBROS-UHFFFAOYSA-N
XLogP2.40
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359380
1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111931754
1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111315720
1-[(4-fluoro-3-methylphenyl)methyl]-3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111854552
1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111400923
2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110980033
N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111740061
N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109442975
1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111136373
1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111606322
1-[(4-fluorophenyl)methyl]-3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1,2-dimethylguanidine
CID 111307864
3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1-methyl-1-(2-methylprop-2-enyl)urea
CID 86783814

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-prop-2-enylguanidine?
The IUPAC name of 1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-prop-2-enylguanidine (CID 110980042) is 1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-prop-2-enylguanidine.
What is the SMILES notation for 1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-prop-2-enylguanidine?
The canonical SMILES for 1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-prop-2-enylguanidine is C=CCN/C(=N\C)NCC1(c2cc(C)ccc2OC)CCOCC1.
What is the InChIKey of 1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-prop-2-enylguanidine?
The InChIKey is NWVROFCUDQBROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-5-10-21-18(20-3)22-14-19(8-11-24-12-9-19)16-13-15(2)6-7-17(16)23-4/h5-7,13H,1,8-12,14H2,2-4H3,(H2,20,21,22).
What are the key properties of 1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-prop-2-enylguanidine?
1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-prop-2-enylguanidine has a molecular weight of 331.46 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-prop-2-enylguanidine is sourced from PubChem (CID 110980042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).