N-ethyl-3-methyl-N'-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide

C21H33IN4O — CID 111143823

IUPACN-ethyl-3-methyl-N'-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CN2CCCC2=O)cc1)N1CCCC(C)C1.I
InChIInChI=1S/C21H32N4O.HI/c1-3-22-21(25-13-4-6-17(2)15-25)23-14-18-8-10-19(11-9-18)16-24-12-5-7-20(24)26;/h8-11,17H,3-7,12-16H2,1-2H3,(H,22,23);1H
InChIKeyTZVSTBSAOMJTHA-UHFFFAOYSA-N
MW484.43 g/mol
LogP3.62
Rot. Bonds5

About N-ethyl-3-methyl-N'-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide

N-ethyl-3-methyl-N'-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 111143823) has the molecular formula C21H33IN4O and a molecular weight of 484.43 g/mol. Its IUPAC name is N-ethyl-3-methyl-N'-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-3-methyl-N'-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
PubChem CID111143823
Molecular FormulaC21H33IN4O
Molecular Weight484.43 g/mol
Exact Mass484.17
IUPAC NameN-ethyl-3-methyl-N'-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CN2CCCC2=O)cc1)N1CCCC(C)C1.I
InChIInChI=1S/C21H32N4O.HI/c1-3-22-21(25-13-4-6-17(2)15-25)23-14-18-8-10-19(11-9-18)16-24-12-5-7-20(24)26;/h8-11,17H,3-7,12-16H2,1-2H3,(H,22,23);1H
InChIKeyTZVSTBSAOMJTHA-UHFFFAOYSA-N
XLogP3.62
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.43
LogP ≤ 53.62
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-ethyl-3-(1-methylpyrazol-4-yl)-N'-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111740867
N-ethyl-N'-[(4-fluorophenyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144647
N-ethyl-4-methyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111210904
N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111143751
N-ethyl-3,3-dimethyl-N'-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111738239
4-[[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111144783
N-ethyl-3-methyl-N'-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111145535
N-ethyl-4-methyl-N'-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide
CID 111209796
1-ethyl-3-(3-methylbutan-2-yl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111000540
4-acetyl-N-ethyl-N'-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide
CID 110962229
1-ethyl-3-(5-methylhexan-2-yl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111203805
N-ethyl-N'-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723344

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-methyl-N'-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-3-methyl-N'-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide (CID 111143823) is N-ethyl-3-methyl-N'-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-3-methyl-N'-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-3-methyl-N'-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccc(CN2CCCC2=O)cc1)N1CCCC(C)C1.I.
What is the InChIKey of N-ethyl-3-methyl-N'-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?
The InChIKey is TZVSTBSAOMJTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O.HI/c1-3-22-21(25-13-4-6-17(2)15-25)23-14-18-8-10-19(11-9-18)16-24-12-5-7-20(24)26;/h8-11,17H,3-7,12-16H2,1-2H3,(H,22,23);1H.
What are the key properties of N-ethyl-3-methyl-N'-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?
N-ethyl-3-methyl-N'-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 484.43 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-methyl-N'-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111143823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).