N-[(1-benzylpyrazol-4-yl)methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide

C20H29N5O — CID 111959155

IUPACN-[(1-benzylpyrazol-4-yl)methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide
SMILESCCOC1CCN(/C(=N/C)NCc2cnn(Cc3ccccc3)c2)CC1
InChIInChI=1S/C20H29N5O/c1-3-26-19-9-11-24(12-10-19)20(21-2)22-13-18-14-23-25(16-18)15-17-7-5-4-6-8-17/h4-8,14,16,19H,3,9-13,15H2,1-2H3,(H,21,22)
InChIKeyXKTNFIDGBYPWHT-UHFFFAOYSA-N
MW355.49 g/mol
LogP2.51
Rot. Bonds6

About N-[(1-benzylpyrazol-4-yl)methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide

N-[(1-benzylpyrazol-4-yl)methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide (PubChem CID 111959155) has the molecular formula C20H29N5O and a molecular weight of 355.49 g/mol. Its IUPAC name is N-[(1-benzylpyrazol-4-yl)methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide.

Molecular Properties

Compound NameN-[(1-benzylpyrazol-4-yl)methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide
PubChem CID111959155
Molecular FormulaC20H29N5O
Molecular Weight355.49 g/mol
Exact Mass355.24
IUPAC NameN-[(1-benzylpyrazol-4-yl)methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide
SMILESCCOC1CCN(/C(=N/C)NCc2cnn(Cc3ccccc3)c2)CC1
InChIInChI=1S/C20H29N5O/c1-3-26-19-9-11-24(12-10-19)20(21-2)22-13-18-14-23-25(16-18)15-17-7-5-4-6-8-17/h4-8,14,16,19H,3,9-13,15H2,1-2H3,(H,21,22)
InChIKeyXKTNFIDGBYPWHT-UHFFFAOYSA-N
XLogP2.51
TPSA54.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 52.51
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'}

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Related Compounds

N-[(1-benzylpyrazol-4-yl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425967
4-ethoxy-N'-methyl-N-[(1-phenylpyrazol-4-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111959758
ethyl 1-[N-[(1-benzylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157847
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
4-ethoxy-N'-methyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidine-1-carboximidamide
CID 111960131
N-[3-(4-benzylpiperazin-1-yl)propyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide
CID 111959165
N-[(1-benzylpyrazol-4-yl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111727056
4-ethoxy-N'-methyl-N-[(2-phenylmethoxy-4-pyridinyl)methyl]piperidine-1-carboximidamide
CID 111959461
N-benzyl-3-[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]propanamide
CID 111960875
4-ethoxy-N'-methyl-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide
CID 111959067
4-ethoxy-N-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 111960132

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpyrazol-4-yl)methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide?
The IUPAC name of N-[(1-benzylpyrazol-4-yl)methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide (CID 111959155) is N-[(1-benzylpyrazol-4-yl)methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide.
What is the SMILES notation for N-[(1-benzylpyrazol-4-yl)methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide?
The canonical SMILES for N-[(1-benzylpyrazol-4-yl)methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide is CCOC1CCN(/C(=N/C)NCc2cnn(Cc3ccccc3)c2)CC1.
What is the InChIKey of N-[(1-benzylpyrazol-4-yl)methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide?
The InChIKey is XKTNFIDGBYPWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O/c1-3-26-19-9-11-24(12-10-19)20(21-2)22-13-18-14-23-25(16-18)15-17-7-5-4-6-8-17/h4-8,14,16,19H,3,9-13,15H2,1-2H3,(H,21,22).
What are the key properties of N-[(1-benzylpyrazol-4-yl)methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide?
N-[(1-benzylpyrazol-4-yl)methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide has a molecular weight of 355.49 g/mol, XLogP of 2.51, 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]-4-ethoxy-N'-methylpiperidine-1-carboximidamide is sourced from PubChem (CID 111959155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).