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

C22H30N4O — CID 109426748

IUPACN-[[4-(dimethylamino)phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(N(C)C)cc1)N1CCC(Oc2ccccc2)CC1
InChIInChI=1S/C22H30N4O/c1-23-22(24-17-18-9-11-19(12-10-18)25(2)3)26-15-13-21(14-16-26)27-20-7-5-4-6-8-20/h4-12,21H,13-17H2,1-3H3,(H,23,24)
InChIKeyWJQLWVFMHRECAB-UHFFFAOYSA-N
MW366.51 g/mol
LogP3.37
Rot. Bonds5

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

N-[[4-(dimethylamino)phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide (PubChem CID 109426748) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
PubChem CID109426748
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(N(C)C)cc1)N1CCC(Oc2ccccc2)CC1
InChIInChI=1S/C22H30N4O/c1-23-22(24-17-18-9-11-19(12-10-18)25(2)3)26-15-13-21(14-16-26)27-20-7-5-4-6-8-20/h4-12,21H,13-17H2,1-3H3,(H,23,24)
InChIKeyWJQLWVFMHRECAB-UHFFFAOYSA-N
XLogP3.37
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide
CID 109427411
N-[[3-[(dimethylamino)methyl]phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427454
2-methyl-N-[4-[[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]methyl]phenyl]propanamide
CID 109425506
N-[3-(dimethylamino)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109427771
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-[(3-methoxy-5-methylphenyl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109427010
N'-methyl-4-phenoxy-N-[(6-propoxy-3-pyridinyl)methyl]piperidine-1-carboximidamide
CID 109425836
N-[2-(dimethylamino)-2-phenylethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109427759
N-[3-(dimethylamino)-2,2-dimethylpropyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109427761
N'-methyl-4-phenoxy-N-(3-phenylpropyl)piperidine-1-carboximidamide
CID 109427767
N-[(1-benzylpyrazol-4-yl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425967

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide (CID 109426748) is N-[[4-(dimethylamino)phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide is C/N=C(\NCc1ccc(N(C)C)cc1)N1CCC(Oc2ccccc2)CC1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide?
The InChIKey is WJQLWVFMHRECAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O/c1-23-22(24-17-18-9-11-19(12-10-18)25(2)3)26-15-13-21(14-16-26)27-20-7-5-4-6-8-20/h4-12,21H,13-17H2,1-3H3,(H,23,24).
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide?
N-[[4-(dimethylamino)phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide has a molecular weight of 366.51 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide is sourced from PubChem (CID 109426748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).