N-ethyl-4-(oxan-2-ylmethoxy)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperidine-1-carboximidamide

C22H39N5O2 — CID 109449047

IUPACN-ethyl-4-(oxan-2-ylmethoxy)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperidine-1-carboximidamide
SMILESCCN/C(=N\CCc1c(C)nn(C)c1C)N1CCC(OCC2CCCCO2)CC1
InChIInChI=1S/C22H39N5O2/c1-5-23-22(24-12-9-21-17(2)25-26(4)18(21)3)27-13-10-19(11-14-27)29-16-20-8-6-7-15-28-20/h19-20H,5-16H2,1-4H3,(H,23,24)
InChIKeyOHGKJNKVTWOXLQ-UHFFFAOYSA-N
MW405.59 g/mol
LogP2.60
Rot. Bonds7

About N-ethyl-4-(oxan-2-ylmethoxy)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperidine-1-carboximidamide

N-ethyl-4-(oxan-2-ylmethoxy)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperidine-1-carboximidamide (PubChem CID 109449047) has the molecular formula C22H39N5O2 and a molecular weight of 405.59 g/mol. Its IUPAC name is N-ethyl-4-(oxan-2-ylmethoxy)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-4-(oxan-2-ylmethoxy)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperidine-1-carboximidamide
PubChem CID109449047
Molecular FormulaC22H39N5O2
Molecular Weight405.59 g/mol
Exact Mass405.31
IUPAC NameN-ethyl-4-(oxan-2-ylmethoxy)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperidine-1-carboximidamide
SMILESCCN/C(=N\CCc1c(C)nn(C)c1C)N1CCC(OCC2CCCCO2)CC1
InChIInChI=1S/C22H39N5O2/c1-5-23-22(24-12-9-21-17(2)25-26(4)18(21)3)27-13-10-19(11-14-27)29-16-20-8-6-7-15-28-20/h19-20H,5-16H2,1-4H3,(H,23,24)
InChIKeyOHGKJNKVTWOXLQ-UHFFFAOYSA-N
XLogP2.60
TPSA63.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.59
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109449400
N-ethyl-N'-(2-hydroxyethyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448641
N-ethyl-N'-[2-(4-methylphenyl)ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109449430
N-ethyl-N'-[2-(4-ethylphenyl)ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109450239
N-ethyl-N'-[2-(1-methylpyrazol-4-yl)ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109449066
N-ethyl-N'-[2-[ethyl(methyl)amino]ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109450349
N-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109446985
N'-(3-cyclopentyloxypropyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109449097
N-ethyl-4-methyl-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperidine-1-carboximidamide
CID 111210419
N-ethyl-4-(oxan-2-ylmethoxy)-N'-[4-(1,2,4-triazol-4-yl)butyl]piperidine-1-carboximidamide;hydroiodide
CID 109449868
N'-[4-(diethylamino)butyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109449991
N-ethyl-N'-[2-(furan-2-yl)ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109449925

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(oxan-2-ylmethoxy)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperidine-1-carboximidamide?
The IUPAC name of N-ethyl-4-(oxan-2-ylmethoxy)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperidine-1-carboximidamide (CID 109449047) is N-ethyl-4-(oxan-2-ylmethoxy)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-4-(oxan-2-ylmethoxy)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperidine-1-carboximidamide?
The canonical SMILES for N-ethyl-4-(oxan-2-ylmethoxy)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperidine-1-carboximidamide is CCN/C(=N\CCc1c(C)nn(C)c1C)N1CCC(OCC2CCCCO2)CC1.
What is the InChIKey of N-ethyl-4-(oxan-2-ylmethoxy)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperidine-1-carboximidamide?
The InChIKey is OHGKJNKVTWOXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O2/c1-5-23-22(24-12-9-21-17(2)25-26(4)18(21)3)27-13-10-19(11-14-27)29-16-20-8-6-7-15-28-20/h19-20H,5-16H2,1-4H3,(H,23,24).
What are the key properties of N-ethyl-4-(oxan-2-ylmethoxy)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperidine-1-carboximidamide?
N-ethyl-4-(oxan-2-ylmethoxy)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperidine-1-carboximidamide has a molecular weight of 405.59 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(oxan-2-ylmethoxy)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperidine-1-carboximidamide is sourced from PubChem (CID 109449047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).