N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide

C20H33IN4O — CID 111027183

IUPACN'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
SMILESCOc1ccc(C(C/N=C(\N)N2CCCC(C)C2)N2CCCC2)cc1.I
InChIInChI=1S/C20H32N4O.HI/c1-16-6-5-13-24(15-16)20(21)22-14-19(23-11-3-4-12-23)17-7-9-18(25-2)10-8-17;/h7-10,16,19H,3-6,11-15H2,1-2H3,(H2,21,22);1H
InChIKeyCYLBCUYVDWASDM-UHFFFAOYSA-N
MW472.42 g/mol
LogP3.50
Rot. Bonds5

About N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide

N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide (PubChem CID 111027183) has the molecular formula C20H33IN4O and a molecular weight of 472.42 g/mol. Its IUPAC name is N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
PubChem CID111027183
Molecular FormulaC20H33IN4O
Molecular Weight472.42 g/mol
Exact Mass472.17
IUPAC NameN'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
SMILESCOc1ccc(C(C/N=C(\N)N2CCCC(C)C2)N2CCCC2)cc1.I
InChIInChI=1S/C20H32N4O.HI/c1-16-6-5-13-24(15-16)20(21)22-14-19(23-11-3-4-12-23)17-7-9-18(25-2)10-8-17;/h7-10,16,19H,3-6,11-15H2,1-2H3,(H2,21,22);1H
InChIKeyCYLBCUYVDWASDM-UHFFFAOYSA-N
XLogP3.50
TPSA54.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 53.50
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

N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]piperidine-1-carboximidamide;hydroiodide
CID 111027743
3-methyl-N'-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]piperidine-1-carboximidamide;hydroiodide
CID 111074772
N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]thiomorpholine-4-carboximidamide
CID 111027734
3-methyl-N'-(2-morpholin-4-yl-2-phenylethyl)piperidine-1-carboximidamide;hydroiodide
CID 111060872
1-cyclopropyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-methylguanidine;hydroiodide
CID 110029451
1-tert-butyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111027151
3-methyl-N'-(3-methyl-2-pyrrolidin-1-ylbutyl)piperidine-1-carboximidamide
CID 111042541
N'-[(5-methoxy-2-pyridinyl)methyl]-3-methylpiperidine-1-carboximidamide
CID 120580585
1,3-diethyl-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
CID 110909141
N'-[2-(4-fluorophenoxy)propyl]-3-methylpiperidine-1-carboximidamide
CID 111820282
1-cyclopropyl-3-ethyl-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
CID 110988831
N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111082626

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide (CID 111027183) is N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide is COc1ccc(C(C/N=C(\N)N2CCCC(C)C2)N2CCCC2)cc1.I.
What is the InChIKey of N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide?
The InChIKey is CYLBCUYVDWASDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O.HI/c1-16-6-5-13-24(15-16)20(21)22-14-19(23-11-3-4-12-23)17-7-9-18(25-2)10-8-17;/h7-10,16,19H,3-6,11-15H2,1-2H3,(H2,21,22);1H.
What are the key properties of N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide?
N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide has a molecular weight of 472.42 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111027183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).