3-[2-(1-methylpiperidin-4-yl)ethylamino]azepan-2-one

C14H27N3O — CID 114515595

IUPAC3-[2-(1-methylpiperidin-4-yl)ethylamino]azepan-2-one
SMILESCN1CCC(CCNC2CCCCNC2=O)CC1
InChIInChI=1S/C14H27N3O/c1-17-10-6-12(7-11-17)5-9-15-13-4-2-3-8-16-14(13)18/h12-13,15H,2-11H2,1H3,(H,16,18)
InChIKeyIYNCBILQNRUVIW-UHFFFAOYSA-N
MW253.39 g/mol
LogP0.98
Rot. Bonds4

About 3-[2-(1-methylpiperidin-4-yl)ethylamino]azepan-2-one

3-[2-(1-methylpiperidin-4-yl)ethylamino]azepan-2-one (PubChem CID 114515595) has the molecular formula C14H27N3O and a molecular weight of 253.39 g/mol. Its IUPAC name is 3-[2-(1-methylpiperidin-4-yl)ethylamino]azepan-2-one.

Molecular Properties

Compound Name3-[2-(1-methylpiperidin-4-yl)ethylamino]azepan-2-one
PubChem CID114515595
Molecular FormulaC14H27N3O
Molecular Weight253.39 g/mol
Exact Mass253.22
IUPAC Name3-[2-(1-methylpiperidin-4-yl)ethylamino]azepan-2-one
SMILESCN1CCC(CCNC2CCCCNC2=O)CC1
InChIInChI=1S/C14H27N3O/c1-17-10-6-12(7-11-17)5-9-15-13-4-2-3-8-16-14(13)18/h12-13,15H,2-11H2,1H3,(H,16,18)
InChIKeyIYNCBILQNRUVIW-UHFFFAOYSA-N
XLogP0.98
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-methylpiperidin-4-yl)ethylamino]azepan-2-one?
The IUPAC name of 3-[2-(1-methylpiperidin-4-yl)ethylamino]azepan-2-one (CID 114515595) is 3-[2-(1-methylpiperidin-4-yl)ethylamino]azepan-2-one.
What is the SMILES notation for 3-[2-(1-methylpiperidin-4-yl)ethylamino]azepan-2-one?
The canonical SMILES for 3-[2-(1-methylpiperidin-4-yl)ethylamino]azepan-2-one is CN1CCC(CCNC2CCCCNC2=O)CC1.
What is the InChIKey of 3-[2-(1-methylpiperidin-4-yl)ethylamino]azepan-2-one?
The InChIKey is IYNCBILQNRUVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O/c1-17-10-6-12(7-11-17)5-9-15-13-4-2-3-8-16-14(13)18/h12-13,15H,2-11H2,1H3,(H,16,18).
What are the key properties of 3-[2-(1-methylpiperidin-4-yl)ethylamino]azepan-2-one?
3-[2-(1-methylpiperidin-4-yl)ethylamino]azepan-2-one has a molecular weight of 253.39 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-methylpiperidin-4-yl)ethylamino]azepan-2-one is sourced from PubChem (CID 114515595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).