1-tert-butyl-2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethylguanidine

C19H33N3O2 — CID 111547337

IUPAC1-tert-butyl-2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethylguanidine
SMILESCCN/C(=N\CC(C)(C)c1ccc(OC)c(OC)c1)NC(C)(C)C
InChIInChI=1S/C19H33N3O2/c1-9-20-17(22-18(2,3)4)21-13-19(5,6)14-10-11-15(23-7)16(12-14)24-8/h10-12H,9,13H2,1-8H3,(H2,20,21,22)
InChIKeySSYCBRIYDPHYLO-UHFFFAOYSA-N
MW335.49 g/mol
LogP3.34
Rot. Bonds6

About 1-tert-butyl-2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethylguanidine

1-tert-butyl-2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethylguanidine (PubChem CID 111547337) has the molecular formula C19H33N3O2 and a molecular weight of 335.49 g/mol. Its IUPAC name is 1-tert-butyl-2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethylguanidine
PubChem CID111547337
Molecular FormulaC19H33N3O2
Molecular Weight335.49 g/mol
Exact Mass335.26
IUPAC Name1-tert-butyl-2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethylguanidine
SMILESCCN/C(=N\CC(C)(C)c1ccc(OC)c(OC)c1)NC(C)(C)C
InChIInChI=1S/C19H33N3O2/c1-9-20-17(22-18(2,3)4)21-13-19(5,6)14-10-11-15(23-7)16(12-14)24-8/h10-12H,9,13H2,1-8H3,(H2,20,21,22)
InChIKeySSYCBRIYDPHYLO-UHFFFAOYSA-N
XLogP3.34
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 53.34
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'}

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Related Compounds

2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111835620
1-cyclopropyl-2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethylguanidine
CID 111549015
2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-ethyl-3-prop-2-enylguanidine
CID 111548427
1-cyclopentyl-2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethylguanidine;hydroiodide
CID 111833900
2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-propylguanidine
CID 111805182
2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111834995
2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-hexylguanidine;hydroiodide
CID 111805199
1-(3,4-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]guanidine
CID 111805160
2-[(5-bromo-2-methoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine
CID 110965724
2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424172
1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine
CID 111544447
1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111837041

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethylguanidine?
The IUPAC name of 1-tert-butyl-2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethylguanidine (CID 111547337) is 1-tert-butyl-2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethylguanidine.
What is the SMILES notation for 1-tert-butyl-2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethylguanidine?
The canonical SMILES for 1-tert-butyl-2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethylguanidine is CCN/C(=N\CC(C)(C)c1ccc(OC)c(OC)c1)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethylguanidine?
The InChIKey is SSYCBRIYDPHYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O2/c1-9-20-17(22-18(2,3)4)21-13-19(5,6)14-10-11-15(23-7)16(12-14)24-8/h10-12H,9,13H2,1-8H3,(H2,20,21,22).
What are the key properties of 1-tert-butyl-2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethylguanidine?
1-tert-butyl-2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethylguanidine has a molecular weight of 335.49 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethylguanidine is sourced from PubChem (CID 111547337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).