2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide

C22H33IN6O — CID 111929238

IUPAC2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1c(C)nn(Cc2ccccc2)c1C)NCC(=O)N1CCCC1.I
InChIInChI=1S/C22H32N6O.HI/c1-4-23-22(25-15-21(29)27-12-8-9-13-27)24-14-20-17(2)26-28(18(20)3)16-19-10-6-5-7-11-19;/h5-7,10-11H,4,8-9,12-16H2,1-3H3,(H2,23,24,25);1H
InChIKeyYFXMDBPOROMMTL-UHFFFAOYSA-N
MW524.45 g/mol
LogP2.84
Rot. Bonds7

About 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide

2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 111929238) has the molecular formula C22H33IN6O and a molecular weight of 524.45 g/mol. Its IUPAC name is 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
PubChem CID111929238
Molecular FormulaC22H33IN6O
Molecular Weight524.45 g/mol
Exact Mass524.18
IUPAC Name2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1c(C)nn(Cc2ccccc2)c1C)NCC(=O)N1CCCC1.I
InChIInChI=1S/C22H32N6O.HI/c1-4-23-22(25-15-21(29)27-12-8-9-13-27)24-14-20-17(2)26-28(18(20)3)16-19-10-6-5-7-11-19;/h5-7,10-11H,4,8-9,12-16H2,1-3H3,(H2,23,24,25);1H
InChIKeyYFXMDBPOROMMTL-UHFFFAOYSA-N
XLogP2.84
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.45
LogP ≤ 52.84
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111414967
1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111930019
4-acetyl-N'-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110963800
2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111187262
1-ethyl-2-[(3-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111900452
2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109440924
2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111019591
2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[5-(diethylamino)pentan-2-yl]-3-ethylguanidine;hydroiodide
CID 110999822
2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109420374
1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111410969
1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
CID 111929781
2-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylamino]-1-pyrrolidin-1-ylethanone
CID 86776364

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide (CID 111929238) is 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide is CCN/C(=N\Cc1c(C)nn(Cc2ccccc2)c1C)NCC(=O)N1CCCC1.I.
What is the InChIKey of 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
The InChIKey is YFXMDBPOROMMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O.HI/c1-4-23-22(25-15-21(29)27-12-8-9-13-27)24-14-20-17(2)26-28(18(20)3)16-19-10-6-5-7-11-19;/h5-7,10-11H,4,8-9,12-16H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 524.45 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111929238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).