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

C18H26N2O3 — CID 2900275

IUPACethyl 1-[3-(3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(CCC(=O)Nc2cccc(C)c2)C1
InChIInChI=1S/C18H26N2O3/c1-3-23-18(22)15-7-5-10-20(13-15)11-9-17(21)19-16-8-4-6-14(2)12-16/h4,6,8,12,15H,3,5,7,9-11,13H2,1-2H3,(H,19,21)
InChIKeyNSJXBABFOYQLBM-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.60
Rot. Bonds6

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

ethyl 1-[3-(3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate (PubChem CID 2900275) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is ethyl 1-[3-(3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate
PubChem CID2900275
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Nameethyl 1-[3-(3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(CCC(=O)Nc2cccc(C)c2)C1
InChIInChI=1S/C18H26N2O3/c1-3-23-18(22)15-7-5-10-20(13-15)11-9-17(21)19-16-8-4-6-14(2)12-16/h4,6,8,12,15H,3,5,7,9-11,13H2,1-2H3,(H,19,21)
InChIKeyNSJXBABFOYQLBM-UHFFFAOYSA-N
XLogP2.60
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.60
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-methylanilino)-3-oxopropyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[3-(3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate (CID 2900275) is ethyl 1-[3-(3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-(3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-(3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(CCC(=O)Nc2cccc(C)c2)C1.
What is the InChIKey of ethyl 1-[3-(3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate?
The InChIKey is NSJXBABFOYQLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-3-23-18(22)15-7-5-10-20(13-15)11-9-17(21)19-16-8-4-6-14(2)12-16/h4,6,8,12,15H,3,5,7,9-11,13H2,1-2H3,(H,19,21).
What are the key properties of ethyl 1-[3-(3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate?
ethyl 1-[3-(3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate has a molecular weight of 318.42 g/mol, XLogP of 2.60, 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-methylanilino)-3-oxopropyl]piperidine-3-carboxylate is sourced from PubChem (CID 2900275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).