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

C18H27IN4O — CID 111052786

IUPACN'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\Cc1cccc(CN2CCCC2=O)c1)N1CCCCC1
InChIInChI=1S/C18H26N4O.HI/c19-18(21-9-2-1-3-10-21)20-13-15-6-4-7-16(12-15)14-22-11-5-8-17(22)23;/h4,6-7,12H,1-3,5,8-11,13-14H2,(H2,19,20);1H
InChIKeyUERAFIPZTJIHBP-UHFFFAOYSA-N
MW442.35 g/mol
LogP2.73
Rot. Bonds4

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

N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 111052786) has the molecular formula C18H27IN4O and a molecular weight of 442.35 g/mol. Its IUPAC name is N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
PubChem CID111052786
Molecular FormulaC18H27IN4O
Molecular Weight442.35 g/mol
Exact Mass442.12
IUPAC NameN'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\Cc1cccc(CN2CCCC2=O)c1)N1CCCCC1
InChIInChI=1S/C18H26N4O.HI/c19-18(21-9-2-1-3-10-21)20-13-15-6-4-7-16(12-15)14-22-11-5-8-17(22)23;/h4,6-7,12H,1-3,5,8-11,13-14H2,(H2,19,20);1H
InChIKeyUERAFIPZTJIHBP-UHFFFAOYSA-N
XLogP2.73
TPSA61.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.35
LogP ≤ 52.73
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'-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide
CID 111052563
N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-N-phenylpiperidine-1-carboximidamide
CID 111052747
2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-phenylguanidine
CID 110915327
1,3-diethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110915316
2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-pyridin-2-ylguanidine;hydroiodide
CID 119118514
N'-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111026746
1-[[3-[[[amino(piperidin-1-yl)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111803832
ethyl 4-[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162655
1-[[3-(bromomethyl)phenyl]methyl]pyrrolidin-2-one
CID 164596581
N-ethyl-4-methyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111210904
N'-[[3-(diethylaminomethyl)phenyl]methyl]piperidine-1-carboximidamide
CID 111051112
N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111048101

Frequently Asked Questions

What is the IUPAC name of N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide (CID 111052786) is N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide is I.N/C(=N\Cc1cccc(CN2CCCC2=O)c1)N1CCCCC1.
What is the InChIKey of N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?
The InChIKey is UERAFIPZTJIHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O.HI/c19-18(21-9-2-1-3-10-21)20-13-15-6-4-7-16(12-15)14-22-11-5-8-17(22)23;/h4,6-7,12H,1-3,5,8-11,13-14H2,(H2,19,20);1H.
What are the key properties of N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?
N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 442.35 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111052786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).