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

C20H32N6O2 — CID 111956237

IUPAC1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccnn1C)NCC(c1ccc(OC)c(OC)c1)N(C)C
InChIInChI=1S/C20H32N6O2/c1-7-21-20(22-13-16-10-11-24-26(16)4)23-14-17(25(2)3)15-8-9-18(27-5)19(12-15)28-6/h8-12,17H,7,13-14H2,1-6H3,(H2,21,22,23)
InChIKeyNQEFMKXFFIKNFT-UHFFFAOYSA-N
MW388.52 g/mol
LogP1.80
Rot. Bonds9

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

1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine (PubChem CID 111956237) has the molecular formula C20H32N6O2 and a molecular weight of 388.52 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
PubChem CID111956237
Molecular FormulaC20H32N6O2
Molecular Weight388.52 g/mol
Exact Mass388.26
IUPAC Name1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccnn1C)NCC(c1ccc(OC)c(OC)c1)N(C)C
InChIInChI=1S/C20H32N6O2/c1-7-21-20(22-13-16-10-11-24-26(16)4)23-14-17(25(2)3)15-8-9-18(27-5)19(12-15)28-6/h8-12,17H,7,13-14H2,1-6H3,(H2,21,22,23)
InChIKeyNQEFMKXFFIKNFT-UHFFFAOYSA-N
XLogP1.80
TPSA75.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111955531
1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111955159
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111953065
1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954798
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111899469
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954911
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111878061
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
2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethylguanidine;hydroiodide
CID 111845564
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine
CID 111709651
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111931827

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine (CID 111956237) is 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine is CCN/C(=N\Cc1ccnn1C)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-methylpyrazol-3-yl)methyl]guanidine?
The InChIKey is NQEFMKXFFIKNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O2/c1-7-21-20(22-13-16-10-11-24-26(16)4)23-14-17(25(2)3)15-8-9-18(27-5)19(12-15)28-6/h8-12,17H,7,13-14H2,1-6H3,(H2,21,22,23).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine?
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine has a molecular weight of 388.52 g/mol, XLogP of 1.80, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111956237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).