1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine

C23H31N7 — CID 111330762

IUPAC1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1nncn1-c1ccccc1)NCCN(CC)c1cccc(C)c1
InChIInChI=1S/C23H31N7/c1-4-24-23(25-14-15-29(5-2)21-13-9-10-19(3)16-21)26-17-22-28-27-18-30(22)20-11-7-6-8-12-20/h6-13,16,18H,4-5,14-15,17H2,1-3H3,(H2,24,25,26)
InChIKeyZQZGPJMSTSCPFH-UHFFFAOYSA-N
MW405.55 g/mol
LogP3.16
Rot. Bonds9

About 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine

1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111330762) has the molecular formula C23H31N7 and a molecular weight of 405.55 g/mol. Its IUPAC name is 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111330762
Molecular FormulaC23H31N7
Molecular Weight405.55 g/mol
Exact Mass405.26
IUPAC Name1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1nncn1-c1ccccc1)NCCN(CC)c1cccc(C)c1
InChIInChI=1S/C23H31N7/c1-4-24-23(25-14-15-29(5-2)21-13-9-10-19(3)16-21)26-17-22-28-27-18-30(22)20-11-7-6-8-12-20/h6-13,16,18H,4-5,14-15,17H2,1-3H3,(H2,24,25,26)
InChIKeyZQZGPJMSTSCPFH-UHFFFAOYSA-N
XLogP3.16
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethyl-3-[3-(N-ethylanilino)propyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111389860
1-ethyl-3-(2-phenylethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111135477
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111691570
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111330668
1-ethyl-3-[2-(3-methylphenoxy)propyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111685411
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111388343
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111330498
1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111390051
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111330718
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-(2-pyrazol-1-ylethyl)guanidine
CID 111330986
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111330436
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine
CID 111330480

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111330762) is 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine is CCN/C(=N\Cc1nncn1-c1ccccc1)NCCN(CC)c1cccc(C)c1.
What is the InChIKey of 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is ZQZGPJMSTSCPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7/c1-4-24-23(25-14-15-29(5-2)21-13-9-10-19(3)16-21)26-17-22-28-27-18-30(22)20-11-7-6-8-12-20/h6-13,16,18H,4-5,14-15,17H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 405.55 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111330762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).