ethyl 2-[1-[5-(3-chloro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]acetate

C21H23ClN2O3 — CID 88602190

IUPACethyl 2-[1-[5-(3-chloro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]acetate
SMILESCCOC(=O)CC1CCN(c2ccc(-c3ccc(C=O)c(Cl)c3)cn2)CC1
InChIInChI=1S/C21H23ClN2O3/c1-2-27-21(26)11-15-7-9-24(10-8-15)20-6-5-17(13-23-20)16-3-4-18(14-25)19(22)12-16/h3-6,12-15H,2,7-11H2,1H3
InChIKeyLNUOKKBWRLLYDI-UHFFFAOYSA-N
MW386.88 g/mol
LogP4.38
Rot. Bonds6

About ethyl 2-[1-[5-(3-chloro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]acetate

ethyl 2-[1-[5-(3-chloro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]acetate (PubChem CID 88602190) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is ethyl 2-[1-[5-(3-chloro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[5-(3-chloro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]acetate
PubChem CID88602190
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC Nameethyl 2-[1-[5-(3-chloro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]acetate
SMILESCCOC(=O)CC1CCN(c2ccc(-c3ccc(C=O)c(Cl)c3)cn2)CC1
InChIInChI=1S/C21H23ClN2O3/c1-2-27-21(26)11-15-7-9-24(10-8-15)20-6-5-17(13-23-20)16-3-4-18(14-25)19(22)12-16/h3-6,12-15H,2,7-11H2,1H3
InChIKeyLNUOKKBWRLLYDI-UHFFFAOYSA-N
XLogP4.38
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[5-(3-chloro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]acetate?
The IUPAC name of ethyl 2-[1-[5-(3-chloro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]acetate (CID 88602190) is ethyl 2-[1-[5-(3-chloro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[5-(3-chloro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]acetate?
The canonical SMILES for ethyl 2-[1-[5-(3-chloro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]acetate is CCOC(=O)CC1CCN(c2ccc(-c3ccc(C=O)c(Cl)c3)cn2)CC1.
What is the InChIKey of ethyl 2-[1-[5-(3-chloro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]acetate?
The InChIKey is LNUOKKBWRLLYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3/c1-2-27-21(26)11-15-7-9-24(10-8-15)20-6-5-17(13-23-20)16-3-4-18(14-25)19(22)12-16/h3-6,12-15H,2,7-11H2,1H3.
What are the key properties of ethyl 2-[1-[5-(3-chloro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]acetate?
ethyl 2-[1-[5-(3-chloro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]acetate has a molecular weight of 386.88 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[5-(3-chloro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]acetate is sourced from PubChem (CID 88602190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).