2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine

C20H33N7O — CID 111698931

IUPAC2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\CC(c1cccc(OC)c1)N(C)C)NCCn1cnnc1CC
InChIInChI=1S/C20H33N7O/c1-6-19-25-24-15-27(19)12-11-22-20(21-7-2)23-14-18(26(3)4)16-9-8-10-17(13-16)28-5/h8-10,13,15,18H,6-7,11-12,14H2,1-5H3,(H2,21,22,23)
InChIKeyMHNBKDYVSXHDIH-UHFFFAOYSA-N
MW387.53 g/mol
LogP1.71
Rot. Bonds10

About 2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine

2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine (PubChem CID 111698931) has the molecular formula C20H33N7O and a molecular weight of 387.53 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
PubChem CID111698931
Molecular FormulaC20H33N7O
Molecular Weight387.53 g/mol
Exact Mass387.27
IUPAC Name2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\CC(c1cccc(OC)c1)N(C)C)NCCn1cnnc1CC
InChIInChI=1S/C20H33N7O/c1-6-19-25-24-15-27(19)12-11-22-20(21-7-2)23-14-18(26(3)4)16-9-8-10-17(13-16)28-5/h8-10,13,15,18H,6-7,11-12,14H2,1-5H3,(H2,21,22,23)
InChIKeyMHNBKDYVSXHDIH-UHFFFAOYSA-N
XLogP1.71
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 51.71
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

2-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111698891
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111701073
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111513413
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111698514
1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111698413
2-(2,2-diphenylethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111516876
2-[2-(dimethylamino)-3-ethylpentyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111699358
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111511735
1-benzyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-methoxyphenyl)methyl]guanidine
CID 111513418
2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972491
2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193365
2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111700973

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?
The IUPAC name of 2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine (CID 111698931) is 2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?
The canonical SMILES for 2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine is CCN/C(=N\CC(c1cccc(OC)c1)N(C)C)NCCn1cnnc1CC.
What is the InChIKey of 2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?
The InChIKey is MHNBKDYVSXHDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N7O/c1-6-19-25-24-15-27(19)12-11-22-20(21-7-2)23-14-18(26(3)4)16-9-8-10-17(13-16)28-5/h8-10,13,15,18H,6-7,11-12,14H2,1-5H3,(H2,21,22,23).
What are the key properties of 2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?
2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine has a molecular weight of 387.53 g/mol, XLogP of 1.71, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111698931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).