1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine

C23H30N6O2 — CID 111241113

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1cccc(Cn2cncn2)c1)N(C)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C23H30N6O2/c1-24-23(28(2)11-10-18-8-9-21(30-3)22(13-18)31-4)26-14-19-6-5-7-20(12-19)15-29-17-25-16-27-29/h5-9,12-13,16-17H,10-11,14-15H2,1-4H3,(H,24,26)
InChIKeyGNZWVIRWAGDLSH-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.59
Rot. Bonds9

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine

1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111241113) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111241113
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1cccc(Cn2cncn2)c1)N(C)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C23H30N6O2/c1-24-23(28(2)11-10-18-8-9-21(30-3)22(13-18)31-4)26-14-19-6-5-7-20(12-19)15-29-17-25-16-27-29/h5-9,12-13,16-17H,10-11,14-15H2,1-4H3,(H,24,26)
InChIKeyGNZWVIRWAGDLSH-UHFFFAOYSA-N
XLogP2.59
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.59
H-Bond Donors ≤ 51
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-butyl-1,2-dimethyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111160362
3-[(3-cyanophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111240938
N-[3-[[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide
CID 111241891
N-[3-[[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111241890
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(6-methoxy-2-pyridinyl)methyl]-1,2-dimethylguanidine
CID 111241709
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111241831
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111241350
4-(2-methoxyphenyl)-N'-methyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111133871
3-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine
CID 111983995
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[(4-nitrophenyl)methyl]guanidine
CID 111241855
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-propylguanidine;hydroiodide
CID 111241340
4-[[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111240934

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine (CID 111241113) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine is C/N=C(\NCc1cccc(Cn2cncn2)c1)N(C)CCc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is GNZWVIRWAGDLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-24-23(28(2)11-10-18-8-9-21(30-3)22(13-18)31-4)26-14-19-6-5-7-20(12-19)15-29-17-25-16-27-29/h5-9,12-13,16-17H,10-11,14-15H2,1-4H3,(H,24,26).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine?
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 422.53 g/mol, XLogP of 2.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111241113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).