3-[2-(2-chlorophenoxy)ethyl]-N-(4,6-dimethyl-2-pyridinyl)piperidine-1-carboxamide

C21H26ClN3O2 — CID 69064453

IUPAC3-[2-(2-chlorophenoxy)ethyl]-N-(4,6-dimethyl-2-pyridinyl)piperidine-1-carboxamide
SMILESCc1cc(C)nc(NC(=O)N2CCCC(CCOc3ccccc3Cl)C2)c1
InChIInChI=1S/C21H26ClN3O2/c1-15-12-16(2)23-20(13-15)24-21(26)25-10-5-6-17(14-25)9-11-27-19-8-4-3-7-18(19)22/h3-4,7-8,12-13,17H,5-6,9-11,14H2,1-2H3,(H,23,24,26)
InChIKeyNFUJVFCGFYTXQG-UHFFFAOYSA-N
MW387.91 g/mol
LogP5.06
Rot. Bonds5

About 3-[2-(2-chlorophenoxy)ethyl]-N-(4,6-dimethyl-2-pyridinyl)piperidine-1-carboxamide

3-[2-(2-chlorophenoxy)ethyl]-N-(4,6-dimethyl-2-pyridinyl)piperidine-1-carboxamide (PubChem CID 69064453) has the molecular formula C21H26ClN3O2 and a molecular weight of 387.91 g/mol. Its IUPAC name is 3-[2-(2-chlorophenoxy)ethyl]-N-(4,6-dimethyl-2-pyridinyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name3-[2-(2-chlorophenoxy)ethyl]-N-(4,6-dimethyl-2-pyridinyl)piperidine-1-carboxamide
PubChem CID69064453
Molecular FormulaC21H26ClN3O2
Molecular Weight387.91 g/mol
Exact Mass387.17
IUPAC Name3-[2-(2-chlorophenoxy)ethyl]-N-(4,6-dimethyl-2-pyridinyl)piperidine-1-carboxamide
SMILESCc1cc(C)nc(NC(=O)N2CCCC(CCOc3ccccc3Cl)C2)c1
InChIInChI=1S/C21H26ClN3O2/c1-15-12-16(2)23-20(13-15)24-21(26)25-10-5-6-17(14-25)9-11-27-19-8-4-3-7-18(19)22/h3-4,7-8,12-13,17H,5-6,9-11,14H2,1-2H3,(H,23,24,26)
InChIKeyNFUJVFCGFYTXQG-UHFFFAOYSA-N
XLogP5.06
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.91
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chlorophenoxy)ethyl]-N-(4,6-dimethyl-2-pyridinyl)piperidine-1-carboxamide?
The IUPAC name of 3-[2-(2-chlorophenoxy)ethyl]-N-(4,6-dimethyl-2-pyridinyl)piperidine-1-carboxamide (CID 69064453) is 3-[2-(2-chlorophenoxy)ethyl]-N-(4,6-dimethyl-2-pyridinyl)piperidine-1-carboxamide.
What is the SMILES notation for 3-[2-(2-chlorophenoxy)ethyl]-N-(4,6-dimethyl-2-pyridinyl)piperidine-1-carboxamide?
The canonical SMILES for 3-[2-(2-chlorophenoxy)ethyl]-N-(4,6-dimethyl-2-pyridinyl)piperidine-1-carboxamide is Cc1cc(C)nc(NC(=O)N2CCCC(CCOc3ccccc3Cl)C2)c1.
What is the InChIKey of 3-[2-(2-chlorophenoxy)ethyl]-N-(4,6-dimethyl-2-pyridinyl)piperidine-1-carboxamide?
The InChIKey is NFUJVFCGFYTXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O2/c1-15-12-16(2)23-20(13-15)24-21(26)25-10-5-6-17(14-25)9-11-27-19-8-4-3-7-18(19)22/h3-4,7-8,12-13,17H,5-6,9-11,14H2,1-2H3,(H,23,24,26).
What are the key properties of 3-[2-(2-chlorophenoxy)ethyl]-N-(4,6-dimethyl-2-pyridinyl)piperidine-1-carboxamide?
3-[2-(2-chlorophenoxy)ethyl]-N-(4,6-dimethyl-2-pyridinyl)piperidine-1-carboxamide has a molecular weight of 387.91 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chlorophenoxy)ethyl]-N-(4,6-dimethyl-2-pyridinyl)piperidine-1-carboxamide is sourced from PubChem (CID 69064453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).