3-(ethylamino)-5-methyl-1-(2-oxopropyl)-3H-azepin-2-one

C12H18N2O2 — CID 22948703

IUPAC3-(ethylamino)-5-methyl-1-(2-oxopropyl)-3H-azepin-2-one
SMILESCCNC1C=C(C)C=CN(CC(C)=O)C1=O
InChIInChI=1S/C12H18N2O2/c1-4-13-11-7-9(2)5-6-14(12(11)16)8-10(3)15/h5-7,11,13H,4,8H2,1-3H3
InChIKeyFHGGIZNNIVFRGC-UHFFFAOYSA-N
MW222.29 g/mol
LogP0.86
Rot. Bonds4

About 3-(ethylamino)-5-methyl-1-(2-oxopropyl)-3H-azepin-2-one

3-(ethylamino)-5-methyl-1-(2-oxopropyl)-3H-azepin-2-one (PubChem CID 22948703) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 3-(ethylamino)-5-methyl-1-(2-oxopropyl)-3H-azepin-2-one.

Molecular Properties

Compound Name3-(ethylamino)-5-methyl-1-(2-oxopropyl)-3H-azepin-2-one
PubChem CID22948703
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name3-(ethylamino)-5-methyl-1-(2-oxopropyl)-3H-azepin-2-one
SMILESCCNC1C=C(C)C=CN(CC(C)=O)C1=O
InChIInChI=1S/C12H18N2O2/c1-4-13-11-7-9(2)5-6-14(12(11)16)8-10(3)15/h5-7,11,13H,4,8H2,1-3H3
InChIKeyFHGGIZNNIVFRGC-UHFFFAOYSA-N
XLogP0.86
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)-5-methyl-1-(2-oxopropyl)-3H-azepin-2-one?
The IUPAC name of 3-(ethylamino)-5-methyl-1-(2-oxopropyl)-3H-azepin-2-one (CID 22948703) is 3-(ethylamino)-5-methyl-1-(2-oxopropyl)-3H-azepin-2-one.
What is the SMILES notation for 3-(ethylamino)-5-methyl-1-(2-oxopropyl)-3H-azepin-2-one?
The canonical SMILES for 3-(ethylamino)-5-methyl-1-(2-oxopropyl)-3H-azepin-2-one is CCNC1C=C(C)C=CN(CC(C)=O)C1=O.
What is the InChIKey of 3-(ethylamino)-5-methyl-1-(2-oxopropyl)-3H-azepin-2-one?
The InChIKey is FHGGIZNNIVFRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-4-13-11-7-9(2)5-6-14(12(11)16)8-10(3)15/h5-7,11,13H,4,8H2,1-3H3.
What are the key properties of 3-(ethylamino)-5-methyl-1-(2-oxopropyl)-3H-azepin-2-one?
3-(ethylamino)-5-methyl-1-(2-oxopropyl)-3H-azepin-2-one has a molecular weight of 222.29 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)-5-methyl-1-(2-oxopropyl)-3H-azepin-2-one is sourced from PubChem (CID 22948703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).