2-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-ethylcyclohexan-1-one

C16H23NO3 — CID 103173452

IUPAC2-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-ethylcyclohexan-1-one
SMILESCCC1CCC(=O)C(Cc2nccc(OC)c2OC)C1
InChIInChI=1S/C16H23NO3/c1-4-11-5-6-14(18)12(9-11)10-13-16(20-3)15(19-2)7-8-17-13/h7-8,11-12H,4-6,9-10H2,1-3H3
InChIKeyPHWXNEVPRVITON-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.04
Rot. Bonds5

About 2-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-ethylcyclohexan-1-one

2-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-ethylcyclohexan-1-one (PubChem CID 103173452) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-ethylcyclohexan-1-one.

Molecular Properties

Compound Name2-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-ethylcyclohexan-1-one
PubChem CID103173452
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-ethylcyclohexan-1-one
SMILESCCC1CCC(=O)C(Cc2nccc(OC)c2OC)C1
InChIInChI=1S/C16H23NO3/c1-4-11-5-6-14(18)12(9-11)10-13-16(20-3)15(19-2)7-8-17-13/h7-8,11-12H,4-6,9-10H2,1-3H3
InChIKeyPHWXNEVPRVITON-UHFFFAOYSA-N
XLogP3.04
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-ethylcyclohexan-1-one?
The IUPAC name of 2-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-ethylcyclohexan-1-one (CID 103173452) is 2-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-ethylcyclohexan-1-one.
What is the SMILES notation for 2-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-ethylcyclohexan-1-one?
The canonical SMILES for 2-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-ethylcyclohexan-1-one is CCC1CCC(=O)C(Cc2nccc(OC)c2OC)C1.
What is the InChIKey of 2-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-ethylcyclohexan-1-one?
The InChIKey is PHWXNEVPRVITON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-4-11-5-6-14(18)12(9-11)10-13-16(20-3)15(19-2)7-8-17-13/h7-8,11-12H,4-6,9-10H2,1-3H3.
What are the key properties of 2-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-ethylcyclohexan-1-one?
2-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-ethylcyclohexan-1-one has a molecular weight of 277.36 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-ethylcyclohexan-1-one is sourced from PubChem (CID 103173452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).