2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-ethyl-3-prop-2-enylguanidine

C18H29N3O2 — CID 111548427

IUPAC2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-ethyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N/CC(C)(C)c1ccc(OC)c(OC)c1)NCC
InChIInChI=1S/C18H29N3O2/c1-7-11-20-17(19-8-2)21-13-18(3,4)14-9-10-15(22-5)16(12-14)23-6/h7,9-10,12H,1,8,11,13H2,2-6H3,(H2,19,20,21)
InChIKeyLWDKSZCYAWUXPY-UHFFFAOYSA-N
MW319.45 g/mol
LogP2.72
Rot. Bonds8

About 2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-ethyl-3-prop-2-enylguanidine

2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-ethyl-3-prop-2-enylguanidine (PubChem CID 111548427) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-ethyl-3-prop-2-enylguanidine.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-ethyl-3-prop-2-enylguanidine
PubChem CID111548427
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-ethyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N/CC(C)(C)c1ccc(OC)c(OC)c1)NCC
InChIInChI=1S/C18H29N3O2/c1-7-11-20-17(19-8-2)21-13-18(3,4)14-9-10-15(22-5)16(12-14)23-6/h7,9-10,12H,1,8,11,13H2,2-6H3,(H2,19,20,21)
InChIKeyLWDKSZCYAWUXPY-UHFFFAOYSA-N
XLogP2.72
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.72
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-tert-butyl-2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethylguanidine
CID 111547337
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
1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-prop-2-enylguanidine
CID 111624782
1-cyclopentyl-2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethylguanidine;hydroiodide
CID 111833900
2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111834995
2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-propylguanidine
CID 111805182
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-prop-2-enylguanidine
CID 110981899
1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110979662
1-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982132
2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-hexylguanidine;hydroiodide
CID 111805199
1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine
CID 111544447

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-ethyl-3-prop-2-enylguanidine?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-ethyl-3-prop-2-enylguanidine (CID 111548427) is 2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-ethyl-3-prop-2-enylguanidine.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-ethyl-3-prop-2-enylguanidine?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-ethyl-3-prop-2-enylguanidine is C=CCN/C(=N/CC(C)(C)c1ccc(OC)c(OC)c1)NCC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-ethyl-3-prop-2-enylguanidine?
The InChIKey is LWDKSZCYAWUXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-7-11-20-17(19-8-2)21-13-18(3,4)14-9-10-15(22-5)16(12-14)23-6/h7,9-10,12H,1,8,11,13H2,2-6H3,(H2,19,20,21).
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-ethyl-3-prop-2-enylguanidine?
2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-ethyl-3-prop-2-enylguanidine has a molecular weight of 319.45 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-ethyl-3-prop-2-enylguanidine is sourced from PubChem (CID 111548427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).