ethyl 1-[3-(3,4-dichloroanilino)-2-oxopropyl]piperidine-4-carboxylate

C17H22Cl2N2O3 — CID 2414211

IUPACethyl 1-[3-(3,4-dichloroanilino)-2-oxopropyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC(=O)CNc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C17H22Cl2N2O3/c1-2-24-17(23)12-5-7-21(8-6-12)11-14(22)10-20-13-3-4-15(18)16(19)9-13/h3-4,9,12,20H,2,5-8,10-11H2,1H3
InChIKeyLBJKYAGRUCFKDV-UHFFFAOYSA-N
MW373.28 g/mol
LogP3.25
Rot. Bonds7

About ethyl 1-[3-(3,4-dichloroanilino)-2-oxopropyl]piperidine-4-carboxylate

ethyl 1-[3-(3,4-dichloroanilino)-2-oxopropyl]piperidine-4-carboxylate (PubChem CID 2414211) has the molecular formula C17H22Cl2N2O3 and a molecular weight of 373.28 g/mol. Its IUPAC name is ethyl 1-[3-(3,4-dichloroanilino)-2-oxopropyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(3,4-dichloroanilino)-2-oxopropyl]piperidine-4-carboxylate
PubChem CID2414211
Molecular FormulaC17H22Cl2N2O3
Molecular Weight373.28 g/mol
Exact Mass372.10
IUPAC Nameethyl 1-[3-(3,4-dichloroanilino)-2-oxopropyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC(=O)CNc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C17H22Cl2N2O3/c1-2-24-17(23)12-5-7-21(8-6-12)11-14(22)10-20-13-3-4-15(18)16(19)9-13/h3-4,9,12,20H,2,5-8,10-11H2,1H3
InChIKeyLBJKYAGRUCFKDV-UHFFFAOYSA-N
XLogP3.25
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.28
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(3,4-dichloroanilino)-2-oxopropyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-(3,4-dichloroanilino)-2-oxopropyl]piperidine-4-carboxylate (CID 2414211) is ethyl 1-[3-(3,4-dichloroanilino)-2-oxopropyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-(3,4-dichloroanilino)-2-oxopropyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-(3,4-dichloroanilino)-2-oxopropyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CC(=O)CNc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of ethyl 1-[3-(3,4-dichloroanilino)-2-oxopropyl]piperidine-4-carboxylate?
The InChIKey is LBJKYAGRUCFKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2N2O3/c1-2-24-17(23)12-5-7-21(8-6-12)11-14(22)10-20-13-3-4-15(18)16(19)9-13/h3-4,9,12,20H,2,5-8,10-11H2,1H3.
What are the key properties of ethyl 1-[3-(3,4-dichloroanilino)-2-oxopropyl]piperidine-4-carboxylate?
ethyl 1-[3-(3,4-dichloroanilino)-2-oxopropyl]piperidine-4-carboxylate has a molecular weight of 373.28 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(3,4-dichloroanilino)-2-oxopropyl]piperidine-4-carboxylate is sourced from PubChem (CID 2414211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).