ethyl 1-[3-(3-chloro-2-methylanilino)-3-oxopropyl]piperidine-4-carboxylate

C18H25ClN2O3 — CID 652010

IUPACethyl 1-[3-(3-chloro-2-methylanilino)-3-oxopropyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CCC(=O)Nc2cccc(Cl)c2C)CC1
InChIInChI=1S/C18H25ClN2O3/c1-3-24-18(23)14-7-10-21(11-8-14)12-9-17(22)20-16-6-4-5-15(19)13(16)2/h4-6,14H,3,7-12H2,1-2H3,(H,20,22)
InChIKeyRINYNDHGPMMUPG-UHFFFAOYSA-N
MW352.86 g/mol
LogP3.25
Rot. Bonds6

About ethyl 1-[3-(3-chloro-2-methylanilino)-3-oxopropyl]piperidine-4-carboxylate

ethyl 1-[3-(3-chloro-2-methylanilino)-3-oxopropyl]piperidine-4-carboxylate (PubChem CID 652010) has the molecular formula C18H25ClN2O3 and a molecular weight of 352.86 g/mol. Its IUPAC name is ethyl 1-[3-(3-chloro-2-methylanilino)-3-oxopropyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(3-chloro-2-methylanilino)-3-oxopropyl]piperidine-4-carboxylate
PubChem CID652010
Molecular FormulaC18H25ClN2O3
Molecular Weight352.86 g/mol
Exact Mass352.16
IUPAC Nameethyl 1-[3-(3-chloro-2-methylanilino)-3-oxopropyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CCC(=O)Nc2cccc(Cl)c2C)CC1
InChIInChI=1S/C18H25ClN2O3/c1-3-24-18(23)14-7-10-21(11-8-14)12-9-17(22)20-16-6-4-5-15(19)13(16)2/h4-6,14H,3,7-12H2,1-2H3,(H,20,22)
InChIKeyRINYNDHGPMMUPG-UHFFFAOYSA-N
XLogP3.25
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.86
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(3-chloro-2-methylanilino)-3-oxopropyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-(3-chloro-2-methylanilino)-3-oxopropyl]piperidine-4-carboxylate (CID 652010) is ethyl 1-[3-(3-chloro-2-methylanilino)-3-oxopropyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-(3-chloro-2-methylanilino)-3-oxopropyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-(3-chloro-2-methylanilino)-3-oxopropyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CCC(=O)Nc2cccc(Cl)c2C)CC1.
What is the InChIKey of ethyl 1-[3-(3-chloro-2-methylanilino)-3-oxopropyl]piperidine-4-carboxylate?
The InChIKey is RINYNDHGPMMUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O3/c1-3-24-18(23)14-7-10-21(11-8-14)12-9-17(22)20-16-6-4-5-15(19)13(16)2/h4-6,14H,3,7-12H2,1-2H3,(H,20,22).
What are the key properties of ethyl 1-[3-(3-chloro-2-methylanilino)-3-oxopropyl]piperidine-4-carboxylate?
ethyl 1-[3-(3-chloro-2-methylanilino)-3-oxopropyl]piperidine-4-carboxylate has a molecular weight of 352.86 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(3-chloro-2-methylanilino)-3-oxopropyl]piperidine-4-carboxylate is sourced from PubChem (CID 652010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).