3-[(3-ethyl-2-pyridinyl)methylamino]cyclopent-2-en-1-one

C13H16N2O — CID 104788661

IUPAC3-[(3-ethyl-2-pyridinyl)methylamino]cyclopent-2-en-1-one
SMILESCCc1cccnc1CNC1=CC(=O)CC1
InChIInChI=1S/C13H16N2O/c1-2-10-4-3-7-14-13(10)9-15-11-5-6-12(16)8-11/h3-4,7-8,15H,2,5-6,9H2,1H3
InChIKeyVZWLAVOUMVCCBV-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.98
Rot. Bonds4

About 3-[(3-ethyl-2-pyridinyl)methylamino]cyclopent-2-en-1-one

3-[(3-ethyl-2-pyridinyl)methylamino]cyclopent-2-en-1-one (PubChem CID 104788661) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 3-[(3-ethyl-2-pyridinyl)methylamino]cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-[(3-ethyl-2-pyridinyl)methylamino]cyclopent-2-en-1-one
PubChem CID104788661
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name3-[(3-ethyl-2-pyridinyl)methylamino]cyclopent-2-en-1-one
SMILESCCc1cccnc1CNC1=CC(=O)CC1
InChIInChI=1S/C13H16N2O/c1-2-10-4-3-7-14-13(10)9-15-11-5-6-12(16)8-11/h3-4,7-8,15H,2,5-6,9H2,1H3
InChIKeyVZWLAVOUMVCCBV-UHFFFAOYSA-N
XLogP1.98
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethyl-2-pyridinyl)methylamino]cyclopent-2-en-1-one?
The IUPAC name of 3-[(3-ethyl-2-pyridinyl)methylamino]cyclopent-2-en-1-one (CID 104788661) is 3-[(3-ethyl-2-pyridinyl)methylamino]cyclopent-2-en-1-one.
What is the SMILES notation for 3-[(3-ethyl-2-pyridinyl)methylamino]cyclopent-2-en-1-one?
The canonical SMILES for 3-[(3-ethyl-2-pyridinyl)methylamino]cyclopent-2-en-1-one is CCc1cccnc1CNC1=CC(=O)CC1.
What is the InChIKey of 3-[(3-ethyl-2-pyridinyl)methylamino]cyclopent-2-en-1-one?
The InChIKey is VZWLAVOUMVCCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-2-10-4-3-7-14-13(10)9-15-11-5-6-12(16)8-11/h3-4,7-8,15H,2,5-6,9H2,1H3.
What are the key properties of 3-[(3-ethyl-2-pyridinyl)methylamino]cyclopent-2-en-1-one?
3-[(3-ethyl-2-pyridinyl)methylamino]cyclopent-2-en-1-one has a molecular weight of 216.28 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethyl-2-pyridinyl)methylamino]cyclopent-2-en-1-one is sourced from PubChem (CID 104788661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).