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

C25H35N7O — CID 111512662

IUPAC1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-methoxyphenyl)methyl]-3-[3-(N-methylanilino)propyl]guanidine
SMILESCCc1nncn1CCN/C(=N/Cc1ccccc1OC)NCCCN(C)c1ccccc1
InChIInChI=1S/C25H35N7O/c1-4-24-30-29-20-32(24)18-16-27-25(28-19-21-11-8-9-14-23(21)33-3)26-15-10-17-31(2)22-12-6-5-7-13-22/h5-9,11-14,20H,4,10,15-19H2,1-3H3,(H2,26,27,28)
InChIKeyNKMHJYYPTPOIMQ-UHFFFAOYSA-N
MW449.60 g/mol
LogP3.11
Rot. Bonds12

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

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-methoxyphenyl)methyl]-3-[3-(N-methylanilino)propyl]guanidine (PubChem CID 111512662) has the molecular formula C25H35N7O and a molecular weight of 449.60 g/mol. Its IUPAC name is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-methoxyphenyl)methyl]-3-[3-(N-methylanilino)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-methoxyphenyl)methyl]-3-[3-(N-methylanilino)propyl]guanidine
PubChem CID111512662
Molecular FormulaC25H35N7O
Molecular Weight449.60 g/mol
Exact Mass449.29
IUPAC Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-methoxyphenyl)methyl]-3-[3-(N-methylanilino)propyl]guanidine
SMILESCCc1nncn1CCN/C(=N/Cc1ccccc1OC)NCCCN(C)c1ccccc1
InChIInChI=1S/C25H35N7O/c1-4-24-30-29-20-32(24)18-16-27-25(28-19-21-11-8-9-14-23(21)33-3)26-15-10-17-31(2)22-12-6-5-7-13-22/h5-9,11-14,20H,4,10,15-19H2,1-3H3,(H2,26,27,28)
InChIKeyNKMHJYYPTPOIMQ-UHFFFAOYSA-N
XLogP3.11
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-methoxyphenyl)methyl]-3-(2-methylprop-2-enyl)guanidine
CID 111512652
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 111512650
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-(3-methylbutan-2-yl)guanidine
CID 111509869
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-methoxyphenyl)ethyl]-3-[3-(N-methylanilino)propyl]guanidine;hydroiodide
CID 111338972
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111516348
1-[3-(N-ethylanilino)propyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111518922
2-[[2-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111699381
4-acetyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-[3-(N-methylanilino)propyl]piperazine-1-carboximidamide
CID 111493518
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methylguanidine
CID 109404521
1-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111513761
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-[1-(5-methylfuran-2-yl)ethyl]guanidine
CID 111517486
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(3-fluoro-N-methylanilino)propyl]guanidine;hydroiodide
CID 111700066

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-methoxyphenyl)methyl]-3-[3-(N-methylanilino)propyl]guanidine?
The IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-methoxyphenyl)methyl]-3-[3-(N-methylanilino)propyl]guanidine (CID 111512662) is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-methoxyphenyl)methyl]-3-[3-(N-methylanilino)propyl]guanidine.
What is the SMILES notation for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-methoxyphenyl)methyl]-3-[3-(N-methylanilino)propyl]guanidine?
The canonical SMILES for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-methoxyphenyl)methyl]-3-[3-(N-methylanilino)propyl]guanidine is CCc1nncn1CCN/C(=N/Cc1ccccc1OC)NCCCN(C)c1ccccc1.
What is the InChIKey of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-methoxyphenyl)methyl]-3-[3-(N-methylanilino)propyl]guanidine?
The InChIKey is NKMHJYYPTPOIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O/c1-4-24-30-29-20-32(24)18-16-27-25(28-19-21-11-8-9-14-23(21)33-3)26-15-10-17-31(2)22-12-6-5-7-13-22/h5-9,11-14,20H,4,10,15-19H2,1-3H3,(H2,26,27,28).
What are the key properties of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-methoxyphenyl)methyl]-3-[3-(N-methylanilino)propyl]guanidine?
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-methoxyphenyl)methyl]-3-[3-(N-methylanilino)propyl]guanidine has a molecular weight of 449.60 g/mol, XLogP of 3.11, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-methoxyphenyl)methyl]-3-[3-(N-methylanilino)propyl]guanidine is sourced from PubChem (CID 111512662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).