N-[[3-[(dimethylamino)methyl]phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide

C23H33IN4O — CID 109427454

IUPACN-[[3-[(dimethylamino)methyl]phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cccc(CN(C)C)c1)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C23H32N4O.HI/c1-24-23(25-17-19-8-7-9-20(16-19)18-26(2)3)27-14-12-22(13-15-27)28-21-10-5-4-6-11-21;/h4-11,16,22H,12-15,17-18H2,1-3H3,(H,24,25);1H
InChIKeyAWNRSHMWQOKCPR-UHFFFAOYSA-N
MW508.45 g/mol
LogP3.98
Rot. Bonds6

About N-[[3-[(dimethylamino)methyl]phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide

N-[[3-[(dimethylamino)methyl]phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide (PubChem CID 109427454) has the molecular formula C23H33IN4O and a molecular weight of 508.45 g/mol. Its IUPAC name is N-[[3-[(dimethylamino)methyl]phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[[3-[(dimethylamino)methyl]phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
PubChem CID109427454
Molecular FormulaC23H33IN4O
Molecular Weight508.45 g/mol
Exact Mass508.17
IUPAC NameN-[[3-[(dimethylamino)methyl]phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cccc(CN(C)C)c1)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C23H32N4O.HI/c1-24-23(25-17-19-8-7-9-20(16-19)18-26(2)3)27-14-12-22(13-15-27)28-21-10-5-4-6-11-21;/h4-11,16,22H,12-15,17-18H2,1-3H3,(H,24,25);1H
InChIKeyAWNRSHMWQOKCPR-UHFFFAOYSA-N
XLogP3.98
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.45
LogP ≤ 53.98
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-[[4-(dimethylamino)phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109426748
N'-methyl-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide
CID 109427373
2-[3-[[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 109425843
N'-methyl-4-phenoxy-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 109427358
N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide
CID 109425628
N-[(4-methoxy-3-methylphenyl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109426774
N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427013
N-[(1-benzylpyrazol-4-yl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425967
N-[(3-methoxy-5-methylphenyl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109427010
N-[3-(dimethylamino)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109427771
N'-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide
CID 109427411
N'-methyl-4-phenoxy-N-(3-phenylpropyl)piperidine-1-carboximidamide
CID 109427767

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(dimethylamino)methyl]phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[[3-[(dimethylamino)methyl]phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide (CID 109427454) is N-[[3-[(dimethylamino)methyl]phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[[3-[(dimethylamino)methyl]phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[[3-[(dimethylamino)methyl]phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide is C/N=C(\NCc1cccc(CN(C)C)c1)N1CCC(Oc2ccccc2)CC1.I.
What is the InChIKey of N-[[3-[(dimethylamino)methyl]phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The InChIKey is AWNRSHMWQOKCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O.HI/c1-24-23(25-17-19-8-7-9-20(16-19)18-26(2)3)27-14-12-22(13-15-27)28-21-10-5-4-6-11-21;/h4-11,16,22H,12-15,17-18H2,1-3H3,(H,24,25);1H.
What are the key properties of N-[[3-[(dimethylamino)methyl]phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
N-[[3-[(dimethylamino)methyl]phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide has a molecular weight of 508.45 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(dimethylamino)methyl]phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109427454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).