1-[4-(3-bromo-5-chloro-2-ethoxyanilino)piperidin-1-yl]ethanone

C15H20BrClN2O2 — CID 43782635

IUPAC1-[4-(3-bromo-5-chloro-2-ethoxyanilino)piperidin-1-yl]ethanone
SMILESCCOc1c(Br)cc(Cl)cc1NC1CCN(C(C)=O)CC1
InChIInChI=1S/C15H20BrClN2O2/c1-3-21-15-13(16)8-11(17)9-14(15)18-12-4-6-19(7-5-12)10(2)20/h8-9,12,18H,3-7H2,1-2H3
InChIKeyTXKOVUBWXPMNPK-UHFFFAOYSA-N
MW375.69 g/mol
LogP3.92
Rot. Bonds4

About 1-[4-(3-bromo-5-chloro-2-ethoxyanilino)piperidin-1-yl]ethanone

1-[4-(3-bromo-5-chloro-2-ethoxyanilino)piperidin-1-yl]ethanone (PubChem CID 43782635) has the molecular formula C15H20BrClN2O2 and a molecular weight of 375.69 g/mol. Its IUPAC name is 1-[4-(3-bromo-5-chloro-2-ethoxyanilino)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3-bromo-5-chloro-2-ethoxyanilino)piperidin-1-yl]ethanone
PubChem CID43782635
Molecular FormulaC15H20BrClN2O2
Molecular Weight375.69 g/mol
Exact Mass374.04
IUPAC Name1-[4-(3-bromo-5-chloro-2-ethoxyanilino)piperidin-1-yl]ethanone
SMILESCCOc1c(Br)cc(Cl)cc1NC1CCN(C(C)=O)CC1
InChIInChI=1S/C15H20BrClN2O2/c1-3-21-15-13(16)8-11(17)9-14(15)18-12-4-6-19(7-5-12)10(2)20/h8-9,12,18H,3-7H2,1-2H3
InChIKeyTXKOVUBWXPMNPK-UHFFFAOYSA-N
XLogP3.92
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.69
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-bromo-5-chloro-2-ethoxyanilino)piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-(3-bromo-5-chloro-2-ethoxyanilino)piperidin-1-yl]ethanone (CID 43782635) is 1-[4-(3-bromo-5-chloro-2-ethoxyanilino)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(3-bromo-5-chloro-2-ethoxyanilino)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-(3-bromo-5-chloro-2-ethoxyanilino)piperidin-1-yl]ethanone is CCOc1c(Br)cc(Cl)cc1NC1CCN(C(C)=O)CC1.
What is the InChIKey of 1-[4-(3-bromo-5-chloro-2-ethoxyanilino)piperidin-1-yl]ethanone?
The InChIKey is TXKOVUBWXPMNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrClN2O2/c1-3-21-15-13(16)8-11(17)9-14(15)18-12-4-6-19(7-5-12)10(2)20/h8-9,12,18H,3-7H2,1-2H3.
What are the key properties of 1-[4-(3-bromo-5-chloro-2-ethoxyanilino)piperidin-1-yl]ethanone?
1-[4-(3-bromo-5-chloro-2-ethoxyanilino)piperidin-1-yl]ethanone has a molecular weight of 375.69 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-bromo-5-chloro-2-ethoxyanilino)piperidin-1-yl]ethanone is sourced from PubChem (CID 43782635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).