1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine

C19H27N7O — CID 111929935

IUPAC1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(Cn2cncn2)c1)NCC(=O)N1CCCC1
InChIInChI=1S/C19H27N7O/c1-2-21-19(23-12-18(27)25-8-3-4-9-25)22-11-16-6-5-7-17(10-16)13-26-15-20-14-24-26/h5-7,10,14-15H,2-4,8-9,11-13H2,1H3,(H2,21,22,23)
InChIKeyLKRLFTBMYMOGEZ-UHFFFAOYSA-N
MW369.47 g/mol
LogP1.00
Rot. Bonds7

About 1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine

1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111929935) has the molecular formula C19H27N7O and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111929935
Molecular FormulaC19H27N7O
Molecular Weight369.47 g/mol
Exact Mass369.23
IUPAC Name1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(Cn2cncn2)c1)NCC(=O)N1CCCC1
InChIInChI=1S/C19H27N7O/c1-2-21-19(23-12-18(27)25-8-3-4-9-25)22-11-16-6-5-7-17(10-16)13-26-15-20-14-24-26/h5-7,10,14-15H,2-4,8-9,11-13H2,1H3,(H2,21,22,23)
InChIKeyLKRLFTBMYMOGEZ-UHFFFAOYSA-N
XLogP1.00
TPSA87.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 51.00
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-(2-methyl-2-piperidin-1-ylpropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111320201
1-ethyl-2-[(3-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111900452
1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111929837
1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111929836
1-ethyl-2-[(3-methylphenyl)methyl]-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111901399
1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111313612
1-ethyl-3-(5-methylhexyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111579581
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111658150
1-ethyl-2-[(3-methylphenyl)methyl]-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111901398
1-ethyl-3-(2-morpholin-4-ylethyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111187346
1-ethyl-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111928950
1-ethyl-3-(3-methoxypropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 110973409

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine (CID 111929935) is 1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(Cn2cncn2)c1)NCC(=O)N1CCCC1.
What is the InChIKey of 1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is LKRLFTBMYMOGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7O/c1-2-21-19(23-12-18(27)25-8-3-4-9-25)22-11-16-6-5-7-17(10-16)13-26-15-20-14-24-26/h5-7,10,14-15H,2-4,8-9,11-13H2,1H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine?
1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 369.47 g/mol, XLogP of 1.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111929935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).