(1-methylpiperidin-4-yl) 4-[(6-ethoxy-6-oxohexyl)amino]benzoate

C21H32N2O4 — CID 21163306

IUPAC(1-methylpiperidin-4-yl) 4-[(6-ethoxy-6-oxohexyl)amino]benzoate
SMILESCCOC(=O)CCCCCNc1ccc(C(=O)OC2CCN(C)CC2)cc1
InChIInChI=1S/C21H32N2O4/c1-3-26-20(24)7-5-4-6-14-22-18-10-8-17(9-11-18)21(25)27-19-12-15-23(2)16-13-19/h8-11,19,22H,3-7,12-16H2,1-2H3
InChIKeyBWVNSIBIGXWKDK-UHFFFAOYSA-N
MW376.50 g/mol
LogP3.47
Rot. Bonds10

About (1-methylpiperidin-4-yl) 4-[(6-ethoxy-6-oxohexyl)amino]benzoate

(1-methylpiperidin-4-yl) 4-[(6-ethoxy-6-oxohexyl)amino]benzoate (PubChem CID 21163306) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) 4-[(6-ethoxy-6-oxohexyl)amino]benzoate.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl) 4-[(6-ethoxy-6-oxohexyl)amino]benzoate
PubChem CID21163306
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Name(1-methylpiperidin-4-yl) 4-[(6-ethoxy-6-oxohexyl)amino]benzoate
SMILESCCOC(=O)CCCCCNc1ccc(C(=O)OC2CCN(C)CC2)cc1
InChIInChI=1S/C21H32N2O4/c1-3-26-20(24)7-5-4-6-14-22-18-10-8-17(9-11-18)21(25)27-19-12-15-23(2)16-13-19/h8-11,19,22H,3-7,12-16H2,1-2H3
InChIKeyBWVNSIBIGXWKDK-UHFFFAOYSA-N
XLogP3.47
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl) 4-[(6-ethoxy-6-oxohexyl)amino]benzoate?
The IUPAC name of (1-methylpiperidin-4-yl) 4-[(6-ethoxy-6-oxohexyl)amino]benzoate (CID 21163306) is (1-methylpiperidin-4-yl) 4-[(6-ethoxy-6-oxohexyl)amino]benzoate.
What is the SMILES notation for (1-methylpiperidin-4-yl) 4-[(6-ethoxy-6-oxohexyl)amino]benzoate?
The canonical SMILES for (1-methylpiperidin-4-yl) 4-[(6-ethoxy-6-oxohexyl)amino]benzoate is CCOC(=O)CCCCCNc1ccc(C(=O)OC2CCN(C)CC2)cc1.
What is the InChIKey of (1-methylpiperidin-4-yl) 4-[(6-ethoxy-6-oxohexyl)amino]benzoate?
The InChIKey is BWVNSIBIGXWKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-3-26-20(24)7-5-4-6-14-22-18-10-8-17(9-11-18)21(25)27-19-12-15-23(2)16-13-19/h8-11,19,22H,3-7,12-16H2,1-2H3.
What are the key properties of (1-methylpiperidin-4-yl) 4-[(6-ethoxy-6-oxohexyl)amino]benzoate?
(1-methylpiperidin-4-yl) 4-[(6-ethoxy-6-oxohexyl)amino]benzoate has a molecular weight of 376.50 g/mol, XLogP of 3.47, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl) 4-[(6-ethoxy-6-oxohexyl)amino]benzoate is sourced from PubChem (CID 21163306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).