2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine

C19H34N4O3 — CID 111235161

IUPAC2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
SMILESCCN/C(=N\CC(c1ccc(OC)c(OC)c1)N(C)C)NC(C)COC
InChIInChI=1S/C19H34N4O3/c1-8-20-19(22-14(2)13-24-5)21-12-16(23(3)4)15-9-10-17(25-6)18(11-15)26-7/h9-11,14,16H,8,12-13H2,1-7H3,(H2,20,21,22)
InChIKeyLQKLUMUVMOJQSG-UHFFFAOYSA-N
MW366.51 g/mol
LogP1.90
Rot. Bonds10

About 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine

2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine (PubChem CID 111235161) has the molecular formula C19H34N4O3 and a molecular weight of 366.51 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
PubChem CID111235161
Molecular FormulaC19H34N4O3
Molecular Weight366.51 g/mol
Exact Mass366.26
IUPAC Name2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
SMILESCCN/C(=N\CC(c1ccc(OC)c(OC)c1)N(C)C)NC(C)COC
InChIInChI=1S/C19H34N4O3/c1-8-20-19(22-14(2)13-24-5)21-12-16(23(3)4)15-9-10-17(25-6)18(11-15)26-7/h9-11,14,16H,8,12-13H2,1-7H3,(H2,20,21,22)
InChIKeyLQKLUMUVMOJQSG-UHFFFAOYSA-N
XLogP1.90
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 51.90
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'}

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Related Compounds

2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111236169
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111897138
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-prop-2-enylguanidine
CID 110981899
1-butan-2-yl-2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine
CID 111545433
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111650617
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111236654
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 111963483
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111946090
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 111339021
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111189618
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]guanidine
CID 110884502
1-ethyl-3-(1-methoxypropan-2-yl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111237091

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine (CID 111235161) is 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine is CCN/C(=N\CC(c1ccc(OC)c(OC)c1)N(C)C)NC(C)COC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine?
The InChIKey is LQKLUMUVMOJQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O3/c1-8-20-19(22-14(2)13-24-5)21-12-16(23(3)4)15-9-10-17(25-6)18(11-15)26-7/h9-11,14,16H,8,12-13H2,1-7H3,(H2,20,21,22).
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine?
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine has a molecular weight of 366.51 g/mol, XLogP of 1.90, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine is sourced from PubChem (CID 111235161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).