1-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine

C22H32N6O — CID 111952193

IUPAC1-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(CN2CCCC2=O)c1)NCc1c(C)nn(C)c1C
InChIInChI=1S/C22H32N6O/c1-5-23-22(25-14-20-16(2)26-27(4)17(20)3)24-13-18-8-6-9-19(12-18)15-28-11-7-10-21(28)29/h6,8-9,12H,5,7,10-11,13-15H2,1-4H3,(H2,23,24,25)
InChIKeyXNADBOCRRHTKSY-UHFFFAOYSA-N
MW396.54 g/mol
LogP2.41
Rot. Bonds7

About 1-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine

1-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (PubChem CID 111952193) has the molecular formula C22H32N6O and a molecular weight of 396.54 g/mol. Its IUPAC name is 1-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
PubChem CID111952193
Molecular FormulaC22H32N6O
Molecular Weight396.54 g/mol
Exact Mass396.26
IUPAC Name1-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(CN2CCCC2=O)c1)NCc1c(C)nn(C)c1C
InChIInChI=1S/C22H32N6O/c1-5-23-22(25-14-20-16(2)26-27(4)17(20)3)24-13-18-8-6-9-19(12-18)15-28-11-7-10-21(28)29/h6,8-9,12H,5,7,10-11,13-15H2,1-4H3,(H2,23,24,25)
InChIKeyXNADBOCRRHTKSY-UHFFFAOYSA-N
XLogP2.41
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-methyl-1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111950686
1,3-diethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110915316
1-ethyl-3-[(4-methylphenyl)methyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111244374
1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111524919
N-[3-[[[ethylamino-[(1,3,5-trimethylpyrazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]acetamide
CID 111951903
1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111181379
N-ethyl-3-[[[ethylamino-[(1,3,5-trimethylpyrazol-4-yl)methylamino]methylidene]amino]methyl]benzamide
CID 111950785
1-ethyl-3-[(3-methoxyphenyl)methyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111250240
N-[3-[[[ethylamino-[(1,3,5-trimethylpyrazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]cyclohexanecarboxamide
CID 111951337
N-[3-[[[ethylamino-[(1,3,5-trimethylpyrazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide
CID 111952189
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 109417311
N-[2-[[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927820

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (CID 111952193) is 1-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is CCN/C(=N\Cc1cccc(CN2CCCC2=O)c1)NCc1c(C)nn(C)c1C.
What is the InChIKey of 1-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The InChIKey is XNADBOCRRHTKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O/c1-5-23-22(25-14-20-16(2)26-27(4)17(20)3)24-13-18-8-6-9-19(12-18)15-28-11-7-10-21(28)29/h6,8-9,12H,5,7,10-11,13-15H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
1-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine has a molecular weight of 396.54 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111952193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).