4-benzyl-N'-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide

C25H34IN5O — CID 110959528

IUPAC4-benzyl-N'-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(CN2CCCC2=O)cc1)N1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C25H33N5O.HI/c1-26-25(29-16-14-28(15-17-29)19-22-6-3-2-4-7-22)27-18-21-9-11-23(12-10-21)20-30-13-5-8-24(30)31;/h2-4,6-7,9-12H,5,8,13-20H2,1H3,(H,26,27);1H
InChIKeyWWNZLRJKOMJFLQ-UHFFFAOYSA-N
MW547.49 g/mol
LogP3.32
Rot. Bonds6

About 4-benzyl-N'-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide

4-benzyl-N'-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 110959528) has the molecular formula C25H34IN5O and a molecular weight of 547.49 g/mol. Its IUPAC name is 4-benzyl-N'-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-benzyl-N'-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID110959528
Molecular FormulaC25H34IN5O
Molecular Weight547.49 g/mol
Exact Mass547.18
IUPAC Name4-benzyl-N'-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(CN2CCCC2=O)cc1)N1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C25H33N5O.HI/c1-26-25(29-16-14-28(15-17-29)19-22-6-3-2-4-7-22)27-18-21-9-11-23(12-10-21)20-30-13-5-8-24(30)31;/h2-4,6-7,9-12H,5,8,13-20H2,1H3,(H,26,27);1H
InChIKeyWWNZLRJKOMJFLQ-UHFFFAOYSA-N
XLogP3.32
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.49
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-(2-hydroxyphenyl)-N'-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide
CID 111185138
4-(3-chlorophenyl)-N'-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111186992
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110985553
N'-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109444244
4-(2-chlorophenyl)-N'-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111177693
4-benzyl-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 110959550
4-benzyl-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 110960184
4-(2-hydroxyphenyl)-N'-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111185737
N'-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749640
2-methyl-1-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110917873
4-benzyl-N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111152493
4-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide
CID 110959433

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N'-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-benzyl-N'-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide (CID 110959528) is 4-benzyl-N'-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-benzyl-N'-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-benzyl-N'-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccc(CN2CCCC2=O)cc1)N1CCN(Cc2ccccc2)CC1.I.
What is the InChIKey of 4-benzyl-N'-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is WWNZLRJKOMJFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O.HI/c1-26-25(29-16-14-28(15-17-29)19-22-6-3-2-4-7-22)27-18-21-9-11-23(12-10-21)20-30-13-5-8-24(30)31;/h2-4,6-7,9-12H,5,8,13-20H2,1H3,(H,26,27);1H.
What are the key properties of 4-benzyl-N'-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?
4-benzyl-N'-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 547.49 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N'-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110959528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).