N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide

C23H36N4O — CID 111743811

IUPACN'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide
SMILESCCC(CC)C1CCN(/C(=N\C)NCc2ccccc2CN2CCCC2=O)C1
InChIInChI=1S/C23H36N4O/c1-4-18(5-2)21-12-14-27(17-21)23(24-3)25-15-19-9-6-7-10-20(19)16-26-13-8-11-22(26)28/h6-7,9-10,18,21H,4-5,8,11-17H2,1-3H3,(H,24,25)
InChIKeyCJOPIKOXYWAFDE-UHFFFAOYSA-N
MW384.57 g/mol
LogP3.64
Rot. Bonds7

About N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide

N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide (PubChem CID 111743811) has the molecular formula C23H36N4O and a molecular weight of 384.57 g/mol. Its IUPAC name is N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide
PubChem CID111743811
Molecular FormulaC23H36N4O
Molecular Weight384.57 g/mol
Exact Mass384.29
IUPAC NameN'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide
SMILESCCC(CC)C1CCN(/C(=N\C)NCc2ccccc2CN2CCCC2=O)C1
InChIInChI=1S/C23H36N4O/c1-4-18(5-2)21-12-14-27(17-21)23(24-3)25-15-19-9-6-7-10-20(19)16-26-13-8-11-22(26)28/h6-7,9-10,18,21H,4-5,8,11-17H2,1-3H3,(H,24,25)
InChIKeyCJOPIKOXYWAFDE-UHFFFAOYSA-N
XLogP3.64
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.57
LogP ≤ 53.64
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'}

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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
4-benzyl-N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111152493
1-[(2-ethylphenyl)methyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111635783
N',2,2-trimethyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiomorpholine-4-carboximidamide
CID 109489017
2-methyl-1-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-propan-2-ylguanidine
CID 111124369
1,2-dimethyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 110914901
N'-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723272
N-ethyl-N'-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723344
1-benzyl-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110952355
N'-methyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111743846
1-heptan-2-yl-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111195518

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide (CID 111743811) is N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide is CCC(CC)C1CCN(/C(=N\C)NCc2ccccc2CN2CCCC2=O)C1.
What is the InChIKey of N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide?
The InChIKey is CJOPIKOXYWAFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O/c1-4-18(5-2)21-12-14-27(17-21)23(24-3)25-15-19-9-6-7-10-20(19)16-26-13-8-11-22(26)28/h6-7,9-10,18,21H,4-5,8,11-17H2,1-3H3,(H,24,25).
What are the key properties of N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide?
N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide has a molecular weight of 384.57 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111743811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).