1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine

C19H24N6O3 — CID 111836221

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine
SMILESC/N=C(/NCCc1ccc(OC)c(OC)c1)NCc1nc(-c2ccco2)n[nH]1
InChIInChI=1S/C19H24N6O3/c1-20-19(21-9-8-13-6-7-14(26-2)16(11-13)27-3)22-12-17-23-18(25-24-17)15-5-4-10-28-15/h4-7,10-11H,8-9,12H2,1-3H3,(H2,20,21,22)(H,23,24,25)
InChIKeyWKBNKTJUNUMQIT-UHFFFAOYSA-N
MW384.44 g/mol
LogP1.99
Rot. Bonds8

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine (PubChem CID 111836221) has the molecular formula C19H24N6O3 and a molecular weight of 384.44 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine
PubChem CID111836221
Molecular FormulaC19H24N6O3
Molecular Weight384.44 g/mol
Exact Mass384.19
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine
SMILESC/N=C(/NCCc1ccc(OC)c(OC)c1)NCc1nc(-c2ccco2)n[nH]1
InChIInChI=1S/C19H24N6O3/c1-20-19(21-9-8-13-6-7-14(26-2)16(11-13)27-3)22-12-17-23-18(25-24-17)15-5-4-10-28-15/h4-7,10-11H,8-9,12H2,1-3H3,(H2,20,21,22)(H,23,24,25)
InChIKeyWKBNKTJUNUMQIT-UHFFFAOYSA-N
XLogP1.99
TPSA109.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 51.99
H-Bond Donors ≤ 53
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-(3,4-dimethoxyphenyl)ethyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide
CID 111215008
1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111837019
1-[(4-chlorophenyl)methyl]-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methylguanidine
CID 111760725
1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111835814
1-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111765134
1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-prop-2-enylguanidine
CID 111548407
1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111833956
1-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111760134
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111171272
N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 56827435
1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111762031
1-(2,2-diphenylethyl)-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methylguanidine;hydroiodide
CID 111766722

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine (CID 111836221) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine is C/N=C(/NCCc1ccc(OC)c(OC)c1)NCc1nc(-c2ccco2)n[nH]1.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine?
The InChIKey is WKBNKTJUNUMQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O3/c1-20-19(21-9-8-13-6-7-14(26-2)16(11-13)27-3)22-12-17-23-18(25-24-17)15-5-4-10-28-15/h4-7,10-11H,8-9,12H2,1-3H3,(H2,20,21,22)(H,23,24,25).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine has a molecular weight of 384.44 g/mol, XLogP of 1.99, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine is sourced from PubChem (CID 111836221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).