2-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine

C21H35N7O2 — CID 111706789

IUPAC2-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OCCN(CC)CC)c(OC)c1)NCc1ncnn1C
InChIInChI=1S/C21H35N7O2/c1-6-22-21(24-15-20-25-16-26-27(20)4)23-14-17-9-10-18(19(13-17)29-5)30-12-11-28(7-2)8-3/h9-10,13,16H,6-8,11-12,14-15H2,1-5H3,(H2,22,23,24)
InChIKeyVAEYEVWYWBOTJV-UHFFFAOYSA-N
MW417.56 g/mol
LogP1.80
Rot. Bonds12

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

2-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111706789) has the molecular formula C21H35N7O2 and a molecular weight of 417.56 g/mol. Its IUPAC name is 2-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111706789
Molecular FormulaC21H35N7O2
Molecular Weight417.56 g/mol
Exact Mass417.29
IUPAC Name2-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OCCN(CC)CC)c(OC)c1)NCc1ncnn1C
InChIInChI=1S/C21H35N7O2/c1-6-22-21(24-15-20-25-16-26-27(20)4)23-14-17-9-10-18(19(13-17)29-5)30-12-11-28(7-2)8-3/h9-10,13,16H,6-8,11-12,14-15H2,1-5H3,(H2,22,23,24)
InChIKeyVAEYEVWYWBOTJV-UHFFFAOYSA-N
XLogP1.80
TPSA88.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111953562
1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707429
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111705734
2-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine
CID 110937302
2-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111699512
2-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111534521
1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111956277
1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111706683
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111707554
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111706656
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705715
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707159

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 2-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111706789) is 2-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 2-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 2-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is CCN/C(=N\Cc1ccc(OCCN(CC)CC)c(OC)c1)NCc1ncnn1C.
What is the InChIKey of 2-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is VAEYEVWYWBOTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N7O2/c1-6-22-21(24-15-20-25-16-26-27(20)4)23-14-17-9-10-18(19(13-17)29-5)30-12-11-28(7-2)8-3/h9-10,13,16H,6-8,11-12,14-15H2,1-5H3,(H2,22,23,24).
What are the key properties of 2-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
2-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 417.56 g/mol, XLogP of 1.80, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111706789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).