1-[9-(ethylamino)-3-methyl-4-oxononan-3-yl]azepan-2-one

C18H34N2O2 — CID 71052496

IUPAC1-[9-(ethylamino)-3-methyl-4-oxononan-3-yl]azepan-2-one
SMILESCCNCCCCCC(=O)C(C)(CC)N1CCCCCC1=O
InChIInChI=1S/C18H34N2O2/c1-4-18(3,20-15-11-7-9-13-17(20)22)16(21)12-8-6-10-14-19-5-2/h19H,4-15H2,1-3H3
InChIKeyYHZUUYWBTAEUHL-UHFFFAOYSA-N
MW310.48 g/mol
LogP3.30
Rot. Bonds10

About 1-[9-(ethylamino)-3-methyl-4-oxononan-3-yl]azepan-2-one

1-[9-(ethylamino)-3-methyl-4-oxononan-3-yl]azepan-2-one (PubChem CID 71052496) has the molecular formula C18H34N2O2 and a molecular weight of 310.48 g/mol. Its IUPAC name is 1-[9-(ethylamino)-3-methyl-4-oxononan-3-yl]azepan-2-one.

Molecular Properties

Compound Name1-[9-(ethylamino)-3-methyl-4-oxononan-3-yl]azepan-2-one
PubChem CID71052496
Molecular FormulaC18H34N2O2
Molecular Weight310.48 g/mol
Exact Mass310.26
IUPAC Name1-[9-(ethylamino)-3-methyl-4-oxononan-3-yl]azepan-2-one
SMILESCCNCCCCCC(=O)C(C)(CC)N1CCCCCC1=O
InChIInChI=1S/C18H34N2O2/c1-4-18(3,20-15-11-7-9-13-17(20)22)16(21)12-8-6-10-14-19-5-2/h19H,4-15H2,1-3H3
InChIKeyYHZUUYWBTAEUHL-UHFFFAOYSA-N
XLogP3.30
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[9-(ethylamino)-3-methyl-4-oxononan-3-yl]azepan-2-one?
The IUPAC name of 1-[9-(ethylamino)-3-methyl-4-oxononan-3-yl]azepan-2-one (CID 71052496) is 1-[9-(ethylamino)-3-methyl-4-oxononan-3-yl]azepan-2-one.
What is the SMILES notation for 1-[9-(ethylamino)-3-methyl-4-oxononan-3-yl]azepan-2-one?
The canonical SMILES for 1-[9-(ethylamino)-3-methyl-4-oxononan-3-yl]azepan-2-one is CCNCCCCCC(=O)C(C)(CC)N1CCCCCC1=O.
What is the InChIKey of 1-[9-(ethylamino)-3-methyl-4-oxononan-3-yl]azepan-2-one?
The InChIKey is YHZUUYWBTAEUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O2/c1-4-18(3,20-15-11-7-9-13-17(20)22)16(21)12-8-6-10-14-19-5-2/h19H,4-15H2,1-3H3.
What are the key properties of 1-[9-(ethylamino)-3-methyl-4-oxononan-3-yl]azepan-2-one?
1-[9-(ethylamino)-3-methyl-4-oxononan-3-yl]azepan-2-one has a molecular weight of 310.48 g/mol, XLogP of 3.30, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-(ethylamino)-3-methyl-4-oxononan-3-yl]azepan-2-one is sourced from PubChem (CID 71052496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).