1-(azepan-1-yl)-3-[(3,5-dichloro-2,6-dimethyl-4-pyridinyl)oxy]propan-1-one

C16H22Cl2N2O2 — CID 134065201

IUPAC1-(azepan-1-yl)-3-[(3,5-dichloro-2,6-dimethyl-4-pyridinyl)oxy]propan-1-one
SMILESCc1nc(C)c(Cl)c(OCCC(=O)N2CCCCCC2)c1Cl
InChIInChI=1S/C16H22Cl2N2O2/c1-11-14(17)16(15(18)12(2)19-11)22-10-7-13(21)20-8-5-3-4-6-9-20/h3-10H2,1-2H3
InChIKeyKBKIMIKORCLTOJ-UHFFFAOYSA-N
MW345.27 g/mol
LogP4.18
Rot. Bonds4

About 1-(azepan-1-yl)-3-[(3,5-dichloro-2,6-dimethyl-4-pyridinyl)oxy]propan-1-one

1-(azepan-1-yl)-3-[(3,5-dichloro-2,6-dimethyl-4-pyridinyl)oxy]propan-1-one (PubChem CID 134065201) has the molecular formula C16H22Cl2N2O2 and a molecular weight of 345.27 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-[(3,5-dichloro-2,6-dimethyl-4-pyridinyl)oxy]propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-[(3,5-dichloro-2,6-dimethyl-4-pyridinyl)oxy]propan-1-one
PubChem CID134065201
Molecular FormulaC16H22Cl2N2O2
Molecular Weight345.27 g/mol
Exact Mass344.11
IUPAC Name1-(azepan-1-yl)-3-[(3,5-dichloro-2,6-dimethyl-4-pyridinyl)oxy]propan-1-one
SMILESCc1nc(C)c(Cl)c(OCCC(=O)N2CCCCCC2)c1Cl
InChIInChI=1S/C16H22Cl2N2O2/c1-11-14(17)16(15(18)12(2)19-11)22-10-7-13(21)20-8-5-3-4-6-9-20/h3-10H2,1-2H3
InChIKeyKBKIMIKORCLTOJ-UHFFFAOYSA-N
XLogP4.18
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.27
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-[(3,5-dichloro-2,6-dimethyl-4-pyridinyl)oxy]propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-3-[(3,5-dichloro-2,6-dimethyl-4-pyridinyl)oxy]propan-1-one (CID 134065201) is 1-(azepan-1-yl)-3-[(3,5-dichloro-2,6-dimethyl-4-pyridinyl)oxy]propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-3-[(3,5-dichloro-2,6-dimethyl-4-pyridinyl)oxy]propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-3-[(3,5-dichloro-2,6-dimethyl-4-pyridinyl)oxy]propan-1-one is Cc1nc(C)c(Cl)c(OCCC(=O)N2CCCCCC2)c1Cl.
What is the InChIKey of 1-(azepan-1-yl)-3-[(3,5-dichloro-2,6-dimethyl-4-pyridinyl)oxy]propan-1-one?
The InChIKey is KBKIMIKORCLTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2N2O2/c1-11-14(17)16(15(18)12(2)19-11)22-10-7-13(21)20-8-5-3-4-6-9-20/h3-10H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-3-[(3,5-dichloro-2,6-dimethyl-4-pyridinyl)oxy]propan-1-one?
1-(azepan-1-yl)-3-[(3,5-dichloro-2,6-dimethyl-4-pyridinyl)oxy]propan-1-one has a molecular weight of 345.27 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-[(3,5-dichloro-2,6-dimethyl-4-pyridinyl)oxy]propan-1-one is sourced from PubChem (CID 134065201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).