1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine

C22H40N4O3 — CID 111709651

IUPAC1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine
SMILESCCN/C(=N\CC(OC)C(C)(C)C)NCC(c1ccc(OC)c(OC)c1)N(C)C
InChIInChI=1S/C22H40N4O3/c1-10-23-21(25-15-20(29-9)22(2,3)4)24-14-17(26(5)6)16-11-12-18(27-7)19(13-16)28-8/h11-13,17,20H,10,14-15H2,1-9H3,(H2,23,24,25)
InChIKeySMWKITADOMYHFQ-UHFFFAOYSA-N
MW408.59 g/mol
LogP2.92
Rot. Bonds10

About 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine

1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine (PubChem CID 111709651) has the molecular formula C22H40N4O3 and a molecular weight of 408.59 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine
PubChem CID111709651
Molecular FormulaC22H40N4O3
Molecular Weight408.59 g/mol
Exact Mass408.31
IUPAC Name1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine
SMILESCCN/C(=N\CC(OC)C(C)(C)C)NCC(c1ccc(OC)c(OC)c1)N(C)C
InChIInChI=1S/C22H40N4O3/c1-10-23-21(25-15-20(29-9)22(2,3)4)24-14-17(26(5)6)16-11-12-18(27-7)19(13-16)28-8/h11-13,17,20H,10,14-15H2,1-9H3,(H2,23,24,25)
InChIKeySMWKITADOMYHFQ-UHFFFAOYSA-N
XLogP2.92
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 52.92
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

1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111931827
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111899469
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111878061
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-prop-2-enylguanidine
CID 110981899
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine
CID 111662121
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine
CID 111709947
2-[(2,5-difluorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethylguanidine;hydroiodide
CID 111903530
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111901364
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111956237
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111897138
2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethylguanidine;hydroiodide
CID 111845564
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138456

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine (CID 111709651) is 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine is CCN/C(=N\CC(OC)C(C)(C)C)NCC(c1ccc(OC)c(OC)c1)N(C)C.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine?
The InChIKey is SMWKITADOMYHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N4O3/c1-10-23-21(25-15-20(29-9)22(2,3)4)24-14-17(26(5)6)16-11-12-18(27-7)19(13-16)28-8/h11-13,17,20H,10,14-15H2,1-9H3,(H2,23,24,25).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine?
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine has a molecular weight of 408.59 g/mol, XLogP of 2.92, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine is sourced from PubChem (CID 111709651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).