1-(3-methylbutyl)-5-[methyl-[1-(1,2-oxazol-3-yl)ethyl]amino]azepan-2-one

C17H29N3O2 — CID 126463529

IUPAC1-(3-methylbutyl)-5-[methyl-[1-(1,2-oxazol-3-yl)ethyl]amino]azepan-2-one
SMILESCC(C)CCN1CCC(N(C)C(C)c2ccon2)CCC1=O
InChIInChI=1S/C17H29N3O2/c1-13(2)7-10-20-11-8-15(5-6-17(20)21)19(4)14(3)16-9-12-22-18-16/h9,12-15H,5-8,10-11H2,1-4H3
InChIKeyJIJITTMABVXUKM-UHFFFAOYSA-N
MW307.44 g/mol
LogP3.09
Rot. Bonds6

About 1-(3-methylbutyl)-5-[methyl-[1-(1,2-oxazol-3-yl)ethyl]amino]azepan-2-one

1-(3-methylbutyl)-5-[methyl-[1-(1,2-oxazol-3-yl)ethyl]amino]azepan-2-one (PubChem CID 126463529) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 1-(3-methylbutyl)-5-[methyl-[1-(1,2-oxazol-3-yl)ethyl]amino]azepan-2-one.

Molecular Properties

Compound Name1-(3-methylbutyl)-5-[methyl-[1-(1,2-oxazol-3-yl)ethyl]amino]azepan-2-one
PubChem CID126463529
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Name1-(3-methylbutyl)-5-[methyl-[1-(1,2-oxazol-3-yl)ethyl]amino]azepan-2-one
SMILESCC(C)CCN1CCC(N(C)C(C)c2ccon2)CCC1=O
InChIInChI=1S/C17H29N3O2/c1-13(2)7-10-20-11-8-15(5-6-17(20)21)19(4)14(3)16-9-12-22-18-16/h9,12-15H,5-8,10-11H2,1-4H3
InChIKeyJIJITTMABVXUKM-UHFFFAOYSA-N
XLogP3.09
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-5-[methyl-[1-(1,2-oxazol-3-yl)ethyl]amino]azepan-2-one?
The IUPAC name of 1-(3-methylbutyl)-5-[methyl-[1-(1,2-oxazol-3-yl)ethyl]amino]azepan-2-one (CID 126463529) is 1-(3-methylbutyl)-5-[methyl-[1-(1,2-oxazol-3-yl)ethyl]amino]azepan-2-one.
What is the SMILES notation for 1-(3-methylbutyl)-5-[methyl-[1-(1,2-oxazol-3-yl)ethyl]amino]azepan-2-one?
The canonical SMILES for 1-(3-methylbutyl)-5-[methyl-[1-(1,2-oxazol-3-yl)ethyl]amino]azepan-2-one is CC(C)CCN1CCC(N(C)C(C)c2ccon2)CCC1=O.
What is the InChIKey of 1-(3-methylbutyl)-5-[methyl-[1-(1,2-oxazol-3-yl)ethyl]amino]azepan-2-one?
The InChIKey is JIJITTMABVXUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2/c1-13(2)7-10-20-11-8-15(5-6-17(20)21)19(4)14(3)16-9-12-22-18-16/h9,12-15H,5-8,10-11H2,1-4H3.
What are the key properties of 1-(3-methylbutyl)-5-[methyl-[1-(1,2-oxazol-3-yl)ethyl]amino]azepan-2-one?
1-(3-methylbutyl)-5-[methyl-[1-(1,2-oxazol-3-yl)ethyl]amino]azepan-2-one has a molecular weight of 307.44 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-5-[methyl-[1-(1,2-oxazol-3-yl)ethyl]amino]azepan-2-one is sourced from PubChem (CID 126463529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).