N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide

C22H27IN6O — CID 109426339

IUPACN-[(6-imidazol-1-yl-3-pyridinyl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(-n2ccnc2)nc1)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C22H26N6O.HI/c1-23-22(26-16-18-7-8-21(25-15-18)28-14-11-24-17-28)27-12-9-20(10-13-27)29-19-5-3-2-4-6-19;/h2-8,11,14-15,17,20H,9-10,12-13,16H2,1H3,(H,23,26);1H
InChIKeyURWRFNRRUPZWDD-UHFFFAOYSA-N
MW518.40 g/mol
LogP3.50
Rot. Bonds5

About N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide

N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide (PubChem CID 109426339) has the molecular formula C22H27IN6O and a molecular weight of 518.40 g/mol. Its IUPAC name is N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(6-imidazol-1-yl-3-pyridinyl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
PubChem CID109426339
Molecular FormulaC22H27IN6O
Molecular Weight518.40 g/mol
Exact Mass518.13
IUPAC NameN-[(6-imidazol-1-yl-3-pyridinyl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(-n2ccnc2)nc1)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C22H26N6O.HI/c1-23-22(26-16-18-7-8-21(25-15-18)28-14-11-24-17-28)27-12-9-20(10-13-27)29-19-5-3-2-4-6-19;/h2-8,11,14-15,17,20H,9-10,12-13,16H2,1H3,(H,23,26);1H
InChIKeyURWRFNRRUPZWDD-UHFFFAOYSA-N
XLogP3.50
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.40
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Launch Full Analysis

Related Compounds

N'-methyl-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426059
N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109428118
N'-methyl-4-phenoxy-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 109426805
N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-4-phenoxypiperidine-1-carboximidamide
CID 109427187
N'-methyl-4-phenoxy-N-[(6-propoxy-3-pyridinyl)methyl]piperidine-1-carboximidamide
CID 109425836
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111418258
N-ethyl-N'-[(2-imidazol-1-yl-4-pyridinyl)methyl]-4-phenoxypiperidine-1-carboximidamide
CID 109428225
N-[[4-(dimethylamino)phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109426748
N-[(1-benzylpyrazol-4-yl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425967
N'-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-phenoxypiperidine-1-carboximidamide
CID 109427507
N'-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide
CID 109427411
N'-methyl-4-phenoxy-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 109427358

Frequently Asked Questions

What is the IUPAC name of N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide (CID 109426339) is N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccc(-n2ccnc2)nc1)N1CCC(Oc2ccccc2)CC1.I.
What is the InChIKey of N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The InChIKey is URWRFNRRUPZWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O.HI/c1-23-22(26-16-18-7-8-21(25-15-18)28-14-11-24-17-28)27-12-9-20(10-13-27)29-19-5-3-2-4-6-19;/h2-8,11,14-15,17,20H,9-10,12-13,16H2,1H3,(H,23,26);1H.
What are the key properties of N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide has a molecular weight of 518.40 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109426339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).