2-[3-(ethylamino)-5-methyl-2-oxo-3H-azepin-1-yl]-N-methylacetamide

C12H19N3O2 — CID 22948707

IUPAC2-[3-(ethylamino)-5-methyl-2-oxo-3H-azepin-1-yl]-N-methylacetamide
SMILESCCNC1C=C(C)C=CN(CC(=O)NC)C1=O
InChIInChI=1S/C12H19N3O2/c1-4-14-10-7-9(2)5-6-15(12(10)17)8-11(16)13-3/h5-7,10,14H,4,8H2,1-3H3,(H,13,16)
InChIKeySFQNZPUNSIPGNB-UHFFFAOYSA-N
MW237.30 g/mol
LogP0.01
Rot. Bonds4

About 2-[3-(ethylamino)-5-methyl-2-oxo-3H-azepin-1-yl]-N-methylacetamide

2-[3-(ethylamino)-5-methyl-2-oxo-3H-azepin-1-yl]-N-methylacetamide (PubChem CID 22948707) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-[3-(ethylamino)-5-methyl-2-oxo-3H-azepin-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[3-(ethylamino)-5-methyl-2-oxo-3H-azepin-1-yl]-N-methylacetamide
PubChem CID22948707
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name2-[3-(ethylamino)-5-methyl-2-oxo-3H-azepin-1-yl]-N-methylacetamide
SMILESCCNC1C=C(C)C=CN(CC(=O)NC)C1=O
InChIInChI=1S/C12H19N3O2/c1-4-14-10-7-9(2)5-6-15(12(10)17)8-11(16)13-3/h5-7,10,14H,4,8H2,1-3H3,(H,13,16)
InChIKeySFQNZPUNSIPGNB-UHFFFAOYSA-N
XLogP0.01
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(ethylamino)-5-methyl-2-oxo-3H-azepin-1-yl]-N-methylacetamide?
The IUPAC name of 2-[3-(ethylamino)-5-methyl-2-oxo-3H-azepin-1-yl]-N-methylacetamide (CID 22948707) is 2-[3-(ethylamino)-5-methyl-2-oxo-3H-azepin-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[3-(ethylamino)-5-methyl-2-oxo-3H-azepin-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[3-(ethylamino)-5-methyl-2-oxo-3H-azepin-1-yl]-N-methylacetamide is CCNC1C=C(C)C=CN(CC(=O)NC)C1=O.
What is the InChIKey of 2-[3-(ethylamino)-5-methyl-2-oxo-3H-azepin-1-yl]-N-methylacetamide?
The InChIKey is SFQNZPUNSIPGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-4-14-10-7-9(2)5-6-15(12(10)17)8-11(16)13-3/h5-7,10,14H,4,8H2,1-3H3,(H,13,16).
What are the key properties of 2-[3-(ethylamino)-5-methyl-2-oxo-3H-azepin-1-yl]-N-methylacetamide?
2-[3-(ethylamino)-5-methyl-2-oxo-3H-azepin-1-yl]-N-methylacetamide has a molecular weight of 237.30 g/mol, XLogP of 0.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(ethylamino)-5-methyl-2-oxo-3H-azepin-1-yl]-N-methylacetamide is sourced from PubChem (CID 22948707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).