N'-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide

C22H28IN5O — CID 109427094

IUPACN'-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1nc2ccccc2n1C)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C22H27N5O.HI/c1-23-22(24-16-21-25-19-10-6-7-11-20(19)26(21)2)27-14-12-18(13-15-27)28-17-8-4-3-5-9-17;/h3-11,18H,12-16H2,1-2H3,(H,23,24);1H
InChIKeyKCZUBGWIPZBBFU-UHFFFAOYSA-N
MW505.40 g/mol
LogP3.81
Rot. Bonds4

About N'-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide

N'-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide (PubChem CID 109427094) has the molecular formula C22H28IN5O and a molecular weight of 505.40 g/mol. Its IUPAC name is N'-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
PubChem CID109427094
Molecular FormulaC22H28IN5O
Molecular Weight505.40 g/mol
Exact Mass505.13
IUPAC NameN'-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1nc2ccccc2n1C)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C22H27N5O.HI/c1-23-22(24-16-21-25-19-10-6-7-11-20(19)26(21)2)27-14-12-18(13-15-27)28-17-8-4-3-5-9-17;/h3-11,18H,12-16H2,1-2H3,(H,23,24);1H
InChIKeyKCZUBGWIPZBBFU-UHFFFAOYSA-N
XLogP3.81
TPSA54.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.40
LogP ≤ 53.81
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-(2,2-difluoroethyl)-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426691
N'-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742617
N'-methyl-N-[(6-methyl-2-pyridinyl)methyl]-4-phenoxypiperidine-1-carboximidamide
CID 109427485
N'-methyl-4-phenoxy-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 109427074
N'-methyl-N-(3-methylbutyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425993
N-[(1-benzylpyrazol-4-yl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425967
N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427013
N'-methyl-4-phenoxy-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 109426805
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109427355
N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109425852
N'-methyl-N-(4-methylpentyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426779
N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427388

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide (CID 109427094) is N'-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide is C/N=C(/NCc1nc2ccccc2n1C)N1CCC(Oc2ccccc2)CC1.I.
What is the InChIKey of N'-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The InChIKey is KCZUBGWIPZBBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O.HI/c1-23-22(24-16-21-25-19-10-6-7-11-20(19)26(21)2)27-14-12-18(13-15-27)28-17-8-4-3-5-9-17;/h3-11,18H,12-16H2,1-2H3,(H,23,24);1H.
What are the key properties of N'-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
N'-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide has a molecular weight of 505.40 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109427094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).