N-ethyl-N'-[(1-ethylpiperidin-3-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide

C21H35IN4 — CID 111723802

IUPACN-ethyl-N'-[(1-ethylpiperidin-3-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCCN(CC)C1)N1CCC(c2ccccc2)C1.I
InChIInChI=1S/C21H34N4.HI/c1-3-22-21(23-15-18-9-8-13-24(4-2)16-18)25-14-12-20(17-25)19-10-6-5-7-11-19;/h5-7,10-11,18,20H,3-4,8-9,12-17H2,1-2H3,(H,22,23);1H
InChIKeyUYHVRAWNUIUGFQ-UHFFFAOYSA-N
MW470.44 g/mol
LogP3.79
Rot. Bonds5

About N-ethyl-N'-[(1-ethylpiperidin-3-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide

N-ethyl-N'-[(1-ethylpiperidin-3-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111723802) has the molecular formula C21H35IN4 and a molecular weight of 470.44 g/mol. Its IUPAC name is N-ethyl-N'-[(1-ethylpiperidin-3-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[(1-ethylpiperidin-3-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111723802
Molecular FormulaC21H35IN4
Molecular Weight470.44 g/mol
Exact Mass470.19
IUPAC NameN-ethyl-N'-[(1-ethylpiperidin-3-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCCN(CC)C1)N1CCC(c2ccccc2)C1.I
InChIInChI=1S/C21H34N4.HI/c1-3-22-21(23-15-18-9-8-13-24(4-2)16-18)25-14-12-20(17-25)19-10-6-5-7-11-19;/h5-7,10-11,18,20H,3-4,8-9,12-17H2,1-2H3,(H,22,23);1H
InChIKeyUYHVRAWNUIUGFQ-UHFFFAOYSA-N
XLogP3.79
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.44
LogP ≤ 53.79
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-phenyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide
CID 111724369
(3R)-N-ethyl-N'-[(1-ethylpiperidin-3-yl)methyl]-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111551057
(3R)-N-ethyl-N'-[(1-ethylpiperidin-3-yl)methyl]-3-hydroxypyrrolidine-1-carboximidamide
CID 111551058
N-ethyl-N'-(2-hydroxyethyl)-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111990952
N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide
CID 111723105
N-ethyl-N'-methyl-3-phenylpyrrolidine-1-carboximidamide
CID 111722745
N-ethyl-N'-[(1-ethylpiperidin-3-yl)methyl]-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109480544
N'-[(4-cyanophenyl)methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723386
N-ethyl-N'-[(1-ethylpyrrolidin-3-yl)methyl]-3-methylpiperidine-1-carboximidamide
CID 111145458
N-ethyl-3-phenyl-N'-(2-thiophen-2-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111723334
4-benzylidene-N-ethyl-N'-[(1-ethylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide
CID 109414792
N-ethyl-N'-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide
CID 111723813

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(1-ethylpiperidin-3-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[(1-ethylpiperidin-3-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide (CID 111723802) is N-ethyl-N'-[(1-ethylpiperidin-3-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[(1-ethylpiperidin-3-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[(1-ethylpiperidin-3-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1CCCN(CC)C1)N1CCC(c2ccccc2)C1.I.
What is the InChIKey of N-ethyl-N'-[(1-ethylpiperidin-3-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is UYHVRAWNUIUGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4.HI/c1-3-22-21(23-15-18-9-8-13-24(4-2)16-18)25-14-12-20(17-25)19-10-6-5-7-11-19;/h5-7,10-11,18,20H,3-4,8-9,12-17H2,1-2H3,(H,22,23);1H.
What are the key properties of N-ethyl-N'-[(1-ethylpiperidin-3-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[(1-ethylpiperidin-3-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 470.44 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(1-ethylpiperidin-3-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111723802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).