1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine

C18H27N3O4 — CID 109391496

IUPAC1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine
SMILESC/N=C(\NCCC1=CCOCC1)Nc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C18H27N3O4/c1-19-18(20-8-5-13-6-9-25-10-7-13)21-14-11-15(22-2)17(24-4)16(12-14)23-3/h6,11-12H,5,7-10H2,1-4H3,(H2,19,20,21)
InChIKeyGOZZTBHAMXHEQK-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.44
Rot. Bonds7

About 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine

1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine (PubChem CID 109391496) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine.

Molecular Properties

Compound Name1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine
PubChem CID109391496
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine
SMILESC/N=C(\NCCC1=CCOCC1)Nc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C18H27N3O4/c1-19-18(20-8-5-13-6-9-25-10-7-13)21-14-11-15(22-2)17(24-4)16(12-14)23-3/h6,11-12H,5,7-10H2,1-4H3,(H2,19,20,21)
InChIKeyGOZZTBHAMXHEQK-UHFFFAOYSA-N
XLogP2.44
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 109393251
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 109391120
1-tert-butyl-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine
CID 109391216
1-cyclopentyl-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 109391303
1-(2-cyclopropylethyl)-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
CID 111792516
1-(2-cyclopentylethyl)-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 75432425
methyl 4-[[N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 109394935
3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 109392701
1-[(2,4-dichlorophenyl)methyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine
CID 109391708
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 109396437
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 109392238
1-[(2,4-dichlorophenyl)methyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 109391707

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine?
The IUPAC name of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine (CID 109391496) is 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine.
What is the SMILES notation for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine?
The canonical SMILES for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine is C/N=C(\NCCC1=CCOCC1)Nc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine?
The InChIKey is GOZZTBHAMXHEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-19-18(20-8-5-13-6-9-25-10-7-13)21-14-11-15(22-2)17(24-4)16(12-14)23-3/h6,11-12H,5,7-10H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine?
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine has a molecular weight of 349.43 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine is sourced from PubChem (CID 109391496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).