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

C24H30IN5O — CID 109425967

IUPACN-[(1-benzylpyrazol-4-yl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cnn(Cc2ccccc2)c1)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C24H29N5O.HI/c1-25-24(28-14-12-23(13-15-28)30-22-10-6-3-7-11-22)26-16-21-17-27-29(19-21)18-20-8-4-2-5-9-20;/h2-11,17,19,23H,12-16,18H2,1H3,(H,25,26);1H
InChIKeyDDINMTZYODMELR-UHFFFAOYSA-N
MW531.44 g/mol
LogP4.17
Rot. Bonds6

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

N-[(1-benzylpyrazol-4-yl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide (PubChem CID 109425967) has the molecular formula C24H30IN5O and a molecular weight of 531.44 g/mol. Its IUPAC name is N-[(1-benzylpyrazol-4-yl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(1-benzylpyrazol-4-yl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
PubChem CID109425967
Molecular FormulaC24H30IN5O
Molecular Weight531.44 g/mol
Exact Mass531.15
IUPAC NameN-[(1-benzylpyrazol-4-yl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cnn(Cc2ccccc2)c1)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C24H29N5O.HI/c1-25-24(28-14-12-23(13-15-28)30-22-10-6-3-7-11-22)26-16-21-17-27-29(19-21)18-20-8-4-2-5-9-20;/h2-11,17,19,23H,12-16,18H2,1H3,(H,25,26);1H
InChIKeyDDINMTZYODMELR-UHFFFAOYSA-N
XLogP4.17
TPSA54.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.44
LogP ≤ 54.17
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-[(1-benzylpyrazol-4-yl)methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide
CID 111959155
ethyl 1-[N-[(1-benzylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157846
N-[(1-benzylpyrazol-4-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447368
ethyl 1-[N-[(1-benzylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157847
N-[[3-[(dimethylamino)methyl]phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427454
N-[(1-benzylpyrazol-4-yl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111727056
N-[[4-(dimethylamino)phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109426748
N'-methyl-4-phenoxy-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 109426805
N'-methyl-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426059
N'-methyl-4-phenoxy-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 109427074
N'-methyl-4-phenoxy-N-[(6-propoxy-3-pyridinyl)methyl]piperidine-1-carboximidamide
CID 109425836
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-[(1-benzylpyrazol-4-yl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[(1-benzylpyrazol-4-yl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide (CID 109425967) is N-[(1-benzylpyrazol-4-yl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(1-benzylpyrazol-4-yl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[(1-benzylpyrazol-4-yl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide is C/N=C(\NCc1cnn(Cc2ccccc2)c1)N1CCC(Oc2ccccc2)CC1.I.
What is the InChIKey of N-[(1-benzylpyrazol-4-yl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The InChIKey is DDINMTZYODMELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O.HI/c1-25-24(28-14-12-23(13-15-28)30-22-10-6-3-7-11-22)26-16-21-17-27-29(19-21)18-20-8-4-2-5-9-20;/h2-11,17,19,23H,12-16,18H2,1H3,(H,25,26);1H.
What are the key properties of N-[(1-benzylpyrazol-4-yl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
N-[(1-benzylpyrazol-4-yl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide has a molecular weight of 531.44 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpyrazol-4-yl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109425967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).