N'-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide

C22H36ClIN4O — CID 111960788

IUPACN'-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(c1cccc(Cl)c1)N1CCCC1)N1CCC(OCC)CC1.I
InChIInChI=1S/C22H35ClN4O.HI/c1-3-24-22(27-14-10-20(11-15-27)28-4-2)25-17-21(26-12-5-6-13-26)18-8-7-9-19(23)16-18;/h7-9,16,20-21H,3-6,10-15,17H2,1-2H3,(H,24,25);1H
InChIKeyPPTNDMABKBZAFR-UHFFFAOYSA-N
MW534.91 g/mol
LogP4.56
Rot. Bonds7

About N'-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide

N'-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide (PubChem CID 111960788) has the molecular formula C22H36ClIN4O and a molecular weight of 534.91 g/mol. Its IUPAC name is N'-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
PubChem CID111960788
Molecular FormulaC22H36ClIN4O
Molecular Weight534.91 g/mol
Exact Mass534.16
IUPAC NameN'-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(c1cccc(Cl)c1)N1CCCC1)N1CCC(OCC)CC1.I
InChIInChI=1S/C22H35ClN4O.HI/c1-3-24-22(27-14-10-20(11-15-27)28-4-2)25-17-21(26-12-5-6-13-26)18-8-7-9-19(23)16-18;/h7-9,16,20-21H,3-6,10-15,17H2,1-2H3,(H,24,25);1H
InChIKeyPPTNDMABKBZAFR-UHFFFAOYSA-N
XLogP4.56
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.91
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-ethoxy-N-ethyl-N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]piperidine-1-carboximidamide;hydroiodide
CID 111959716
N'-[2-(3-chlorophenyl)ethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111959364
4-ethoxy-N-ethyl-N'-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]piperidine-1-carboximidamide;hydroiodide
CID 111959170
4-ethoxy-N-ethyl-N'-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]piperidine-1-carboximidamide
CID 111959171
2-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111848869
methyl 1-[N'-[2-(3-chlorophenyl)-2-methoxyethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111500609
N'-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111959428
N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 110933948
N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111959752
4-ethoxy-N-ethyl-N'-(3-phenylbutyl)piperidine-1-carboximidamide;hydroiodide
CID 111958824
N-[2-(3-chlorophenyl)ethyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide
CID 111960053
N'-[(3-bromophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111959518

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide (CID 111960788) is N'-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(c1cccc(Cl)c1)N1CCCC1)N1CCC(OCC)CC1.I.
What is the InChIKey of N'-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide?
The InChIKey is PPTNDMABKBZAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35ClN4O.HI/c1-3-24-22(27-14-10-20(11-15-27)28-4-2)25-17-21(26-12-5-6-13-26)18-8-7-9-19(23)16-18;/h7-9,16,20-21H,3-6,10-15,17H2,1-2H3,(H,24,25);1H.
What are the key properties of N'-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide?
N'-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide has a molecular weight of 534.91 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111960788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).