2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine

C20H33N3O3 — CID 111834995

IUPAC2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
SMILESCCN/C(=N\CC(C)(C)c1ccc(OC)c(OC)c1)NCC1CCCO1
InChIInChI=1S/C20H33N3O3/c1-6-21-19(22-13-16-8-7-11-26-16)23-14-20(2,3)15-9-10-17(24-4)18(12-15)25-5/h9-10,12,16H,6-8,11,13-14H2,1-5H3,(H2,21,22,23)
InChIKeyPHFPIHJBDBPIGJ-UHFFFAOYSA-N
MW363.50 g/mol
LogP2.72
Rot. Bonds8

About 2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine

2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine (PubChem CID 111834995) has the molecular formula C20H33N3O3 and a molecular weight of 363.50 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
PubChem CID111834995
Molecular FormulaC20H33N3O3
Molecular Weight363.50 g/mol
Exact Mass363.25
IUPAC Name2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
SMILESCCN/C(=N\CC(C)(C)c1ccc(OC)c(OC)c1)NCC1CCCO1
InChIInChI=1S/C20H33N3O3/c1-6-21-19(22-13-16-8-7-11-26-16)23-14-20(2,3)15-9-10-17(24-4)18(12-15)25-5/h9-10,12,16H,6-8,11,13-14H2,1-5H3,(H2,21,22,23)
InChIKeyPHFPIHJBDBPIGJ-UHFFFAOYSA-N
XLogP2.72
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-cyclopropyl-2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethylguanidine
CID 111549015
1-cyclopentyl-2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethylguanidine;hydroiodide
CID 111833900
1-tert-butyl-2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethylguanidine
CID 111547337
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138456
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(oxolan-2-ylmethyl)guanidine
CID 111606489
2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-ethyl-3-prop-2-enylguanidine
CID 111548427
2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111835620
1-ethyl-3-(oxolan-2-ylmethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111139406
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137686
3-[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111136768
1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111792200
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111660896

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine (CID 111834995) is 2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine is CCN/C(=N\CC(C)(C)c1ccc(OC)c(OC)c1)NCC1CCCO1.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine?
The InChIKey is PHFPIHJBDBPIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3/c1-6-21-19(22-13-16-8-7-11-26-16)23-14-20(2,3)15-9-10-17(24-4)18(12-15)25-5/h9-10,12,16H,6-8,11,13-14H2,1-5H3,(H2,21,22,23).
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine?
2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine has a molecular weight of 363.50 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 111834995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).