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

C26H35IN4O — CID 111152493

IUPAC4-benzyl-N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccccc1CN1CCCC1=O)N1CCC(Cc2ccccc2)CC1.I
InChIInChI=1S/C26H34N4O.HI/c1-27-26(29-16-13-22(14-17-29)18-21-8-3-2-4-9-21)28-19-23-10-5-6-11-24(23)20-30-15-7-12-25(30)31;/h2-6,8-11,22H,7,12-20H2,1H3,(H,27,28);1H
InChIKeyYNQAVQVBWLOSCN-UHFFFAOYSA-N
MW546.50 g/mol
LogP4.46
Rot. Bonds6

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

4-benzyl-N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 111152493) has the molecular formula C26H35IN4O and a molecular weight of 546.50 g/mol. Its IUPAC name is 4-benzyl-N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-benzyl-N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
PubChem CID111152493
Molecular FormulaC26H35IN4O
Molecular Weight546.50 g/mol
Exact Mass546.19
IUPAC Name4-benzyl-N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccccc1CN1CCCC1=O)N1CCC(Cc2ccccc2)CC1.I
InChIInChI=1S/C26H34N4O.HI/c1-27-26(29-16-13-22(14-17-29)18-21-8-3-2-4-9-21)28-19-23-10-5-6-11-24(23)20-30-15-7-12-25(30)31;/h2-6,8-11,22H,7,12-20H2,1H3,(H,27,28);1H
InChIKeyYNQAVQVBWLOSCN-UHFFFAOYSA-N
XLogP4.46
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.50
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

N'-methyl-3-(2-methylpropyl)-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111734309
4-ethoxy-N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111959548
N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide
CID 111743811
1-benzyl-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110952355
4-benzyl-N'-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 110959528
N'-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723272
N'-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749640
N',2,2-trimethyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiomorpholine-4-carboximidamide
CID 109489017
1-[(2-ethylphenyl)methyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111635783
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111583543
1-(3-cyclopentylpropyl)-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111946802
4-[[[C-(4-benzylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide
CID 111152730

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-benzyl-N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide (CID 111152493) is 4-benzyl-N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-benzyl-N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-benzyl-N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccccc1CN1CCCC1=O)N1CCC(Cc2ccccc2)CC1.I.
What is the InChIKey of 4-benzyl-N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?
The InChIKey is YNQAVQVBWLOSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O.HI/c1-27-26(29-16-13-22(14-17-29)18-21-8-3-2-4-9-21)28-19-23-10-5-6-11-24(23)20-30-15-7-12-25(30)31;/h2-6,8-11,22H,7,12-20H2,1H3,(H,27,28);1H.
What are the key properties of 4-benzyl-N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?
4-benzyl-N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 546.50 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111152493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).