ethyl 2-[N-[2-(4-benzylpiperidin-1-yl)propyl]anilino]-2-oxoacetate

C25H32N2O3 — CID 166626819

IUPACethyl 2-[N-[2-(4-benzylpiperidin-1-yl)propyl]anilino]-2-oxoacetate
SMILESCCOC(=O)C(=O)N(CC(C)N1CCC(Cc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C25H32N2O3/c1-3-30-25(29)24(28)27(23-12-8-5-9-13-23)19-20(2)26-16-14-22(15-17-26)18-21-10-6-4-7-11-21/h4-13,20,22H,3,14-19H2,1-2H3
InChIKeyRLHJUTOAVCLNIR-UHFFFAOYSA-N
MW408.54 g/mol
LogP3.93
Rot. Bonds7

About ethyl 2-[N-[2-(4-benzylpiperidin-1-yl)propyl]anilino]-2-oxoacetate

ethyl 2-[N-[2-(4-benzylpiperidin-1-yl)propyl]anilino]-2-oxoacetate (PubChem CID 166626819) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is ethyl 2-[N-[2-(4-benzylpiperidin-1-yl)propyl]anilino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[N-[2-(4-benzylpiperidin-1-yl)propyl]anilino]-2-oxoacetate
PubChem CID166626819
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Nameethyl 2-[N-[2-(4-benzylpiperidin-1-yl)propyl]anilino]-2-oxoacetate
SMILESCCOC(=O)C(=O)N(CC(C)N1CCC(Cc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C25H32N2O3/c1-3-30-25(29)24(28)27(23-12-8-5-9-13-23)19-20(2)26-16-14-22(15-17-26)18-21-10-6-4-7-11-21/h4-13,20,22H,3,14-19H2,1-2H3
InChIKeyRLHJUTOAVCLNIR-UHFFFAOYSA-N
XLogP3.93
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[N-[2-(4-benzylpiperidin-1-yl)propyl]anilino]-2-oxoacetate?
The IUPAC name of ethyl 2-[N-[2-(4-benzylpiperidin-1-yl)propyl]anilino]-2-oxoacetate (CID 166626819) is ethyl 2-[N-[2-(4-benzylpiperidin-1-yl)propyl]anilino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[N-[2-(4-benzylpiperidin-1-yl)propyl]anilino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[N-[2-(4-benzylpiperidin-1-yl)propyl]anilino]-2-oxoacetate is CCOC(=O)C(=O)N(CC(C)N1CCC(Cc2ccccc2)CC1)c1ccccc1.
What is the InChIKey of ethyl 2-[N-[2-(4-benzylpiperidin-1-yl)propyl]anilino]-2-oxoacetate?
The InChIKey is RLHJUTOAVCLNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-3-30-25(29)24(28)27(23-12-8-5-9-13-23)19-20(2)26-16-14-22(15-17-26)18-21-10-6-4-7-11-21/h4-13,20,22H,3,14-19H2,1-2H3.
What are the key properties of ethyl 2-[N-[2-(4-benzylpiperidin-1-yl)propyl]anilino]-2-oxoacetate?
ethyl 2-[N-[2-(4-benzylpiperidin-1-yl)propyl]anilino]-2-oxoacetate has a molecular weight of 408.54 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[N-[2-(4-benzylpiperidin-1-yl)propyl]anilino]-2-oxoacetate is sourced from PubChem (CID 166626819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).