1-(azepan-1-yl)-2-[(1-ethoxy-3-methylbutan-2-yl)amino]propan-1-one

C16H32N2O2 — CID 103212897

IUPAC1-(azepan-1-yl)-2-[(1-ethoxy-3-methylbutan-2-yl)amino]propan-1-one
SMILESCCOCC(NC(C)C(=O)N1CCCCCC1)C(C)C
InChIInChI=1S/C16H32N2O2/c1-5-20-12-15(13(2)3)17-14(4)16(19)18-10-8-6-7-9-11-18/h13-15,17H,5-12H2,1-4H3
InChIKeySMPWCOHVSBERQX-UHFFFAOYSA-N
MW284.44 g/mol
LogP2.43
Rot. Bonds7

About 1-(azepan-1-yl)-2-[(1-ethoxy-3-methylbutan-2-yl)amino]propan-1-one

1-(azepan-1-yl)-2-[(1-ethoxy-3-methylbutan-2-yl)amino]propan-1-one (PubChem CID 103212897) has the molecular formula C16H32N2O2 and a molecular weight of 284.44 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[(1-ethoxy-3-methylbutan-2-yl)amino]propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[(1-ethoxy-3-methylbutan-2-yl)amino]propan-1-one
PubChem CID103212897
Molecular FormulaC16H32N2O2
Molecular Weight284.44 g/mol
Exact Mass284.25
IUPAC Name1-(azepan-1-yl)-2-[(1-ethoxy-3-methylbutan-2-yl)amino]propan-1-one
SMILESCCOCC(NC(C)C(=O)N1CCCCCC1)C(C)C
InChIInChI=1S/C16H32N2O2/c1-5-20-12-15(13(2)3)17-14(4)16(19)18-10-8-6-7-9-11-18/h13-15,17H,5-12H2,1-4H3
InChIKeySMPWCOHVSBERQX-UHFFFAOYSA-N
XLogP2.43
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[(1-ethoxy-3-methylbutan-2-yl)amino]propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-2-[(1-ethoxy-3-methylbutan-2-yl)amino]propan-1-one (CID 103212897) is 1-(azepan-1-yl)-2-[(1-ethoxy-3-methylbutan-2-yl)amino]propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-2-[(1-ethoxy-3-methylbutan-2-yl)amino]propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-2-[(1-ethoxy-3-methylbutan-2-yl)amino]propan-1-one is CCOCC(NC(C)C(=O)N1CCCCCC1)C(C)C.
What is the InChIKey of 1-(azepan-1-yl)-2-[(1-ethoxy-3-methylbutan-2-yl)amino]propan-1-one?
The InChIKey is SMPWCOHVSBERQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O2/c1-5-20-12-15(13(2)3)17-14(4)16(19)18-10-8-6-7-9-11-18/h13-15,17H,5-12H2,1-4H3.
What are the key properties of 1-(azepan-1-yl)-2-[(1-ethoxy-3-methylbutan-2-yl)amino]propan-1-one?
1-(azepan-1-yl)-2-[(1-ethoxy-3-methylbutan-2-yl)amino]propan-1-one has a molecular weight of 284.44 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[(1-ethoxy-3-methylbutan-2-yl)amino]propan-1-one is sourced from PubChem (CID 103212897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).