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

C20H25N7O — CID 111705879

IUPAC1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(Cn2ccccc2=O)cc1)NCc1ncnn1C
InChIInChI=1S/C20H25N7O/c1-3-21-20(23-13-18-24-15-25-26(18)2)22-12-16-7-9-17(10-8-16)14-27-11-5-4-6-19(27)28/h4-11,15H,3,12-14H2,1-2H3,(H2,21,22,23)
InChIKeyKMBNFYULUARCAP-UHFFFAOYSA-N
MW379.47 g/mol
LogP1.28
Rot. Bonds7

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

1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine (PubChem CID 111705879) has the molecular formula C20H25N7O and a molecular weight of 379.47 g/mol. Its IUPAC name is 1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine
PubChem CID111705879
Molecular FormulaC20H25N7O
Molecular Weight379.47 g/mol
Exact Mass379.21
IUPAC Name1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(Cn2ccccc2=O)cc1)NCc1ncnn1C
InChIInChI=1S/C20H25N7O/c1-3-21-20(23-13-18-24-15-25-26(18)2)22-12-16-7-9-17(10-8-16)14-27-11-5-4-6-19(27)28/h4-11,15H,3,12-14H2,1-2H3,(H2,21,22,23)
InChIKeyKMBNFYULUARCAP-UHFFFAOYSA-N
XLogP1.28
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 51.28
H-Bond Donors ≤ 52
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-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111013289
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707159
1-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110967727
2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111708345
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111181928
1-butan-2-yl-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110943175
1-butyl-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111150075
1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111957528
1-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111708269
1-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111929547
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine
CID 111712285
1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111605378

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine (CID 111705879) is 1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(Cn2ccccc2=O)cc1)NCc1ncnn1C.
What is the InChIKey of 1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine?
The InChIKey is KMBNFYULUARCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O/c1-3-21-20(23-13-18-24-15-25-26(18)2)22-12-16-7-9-17(10-8-16)14-27-11-5-4-6-19(27)28/h4-11,15H,3,12-14H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine?
1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine has a molecular weight of 379.47 g/mol, XLogP of 1.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111705879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).