N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide

C21H31IN4OS — CID 109427110

IUPACN-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(c1cccs1)N(C)C)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C21H30N4OS.HI/c1-22-21(23-16-19(24(2)3)20-10-7-15-27-20)25-13-11-18(12-14-25)26-17-8-5-4-6-9-17;/h4-10,15,18-19H,11-14,16H2,1-3H3,(H,22,23);1H
InChIKeyNEZXSICCJFBECA-UHFFFAOYSA-N
MW514.48 g/mol
LogP4.09
Rot. Bonds6

About N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide

N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide (PubChem CID 109427110) has the molecular formula C21H31IN4OS and a molecular weight of 514.48 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
PubChem CID109427110
Molecular FormulaC21H31IN4OS
Molecular Weight514.48 g/mol
Exact Mass514.13
IUPAC NameN-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(c1cccs1)N(C)C)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C21H30N4OS.HI/c1-22-21(23-16-19(24(2)3)20-10-7-15-27-20)25-13-11-18(12-14-25)26-17-8-5-4-6-9-17;/h4-10,15,18-19H,11-14,16H2,1-3H3,(H,22,23);1H
InChIKeyNEZXSICCJFBECA-UHFFFAOYSA-N
XLogP4.09
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.48
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(dimethylamino)-2-phenylethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109427759
N-(2,2-difluoroethyl)-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426691
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443260
N-[3-(dimethylamino)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109427771
N'-methyl-N-(3-methylbutyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425993
N-[3-(dimethylamino)-2,2-dimethylpropyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427760
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111746820
N-[[3-[(dimethylamino)methyl]phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427454
N'-methyl-N-(4-methylpentyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426779
N-[3-(dimethylamino)-2,2-dimethylpropyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109427761
N'-methyl-N-(2-methylsulfonylethyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425491
N'-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-4-phenoxypiperidine-1-carboximidamide
CID 109427395

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide (CID 109427110) is N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide is C/N=C(\NCC(c1cccs1)N(C)C)N1CCC(Oc2ccccc2)CC1.I.
What is the InChIKey of N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The InChIKey is NEZXSICCJFBECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4OS.HI/c1-22-21(23-16-19(24(2)3)20-10-7-15-27-20)25-13-11-18(12-14-25)26-17-8-5-4-6-9-17;/h4-10,15,18-19H,11-14,16H2,1-3H3,(H,22,23);1H.
What are the key properties of N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide has a molecular weight of 514.48 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109427110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).