1-(azepan-1-yl)-2-[4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]piperazin-1-yl]ethanone

C20H36N4O3 — CID 127352883

IUPAC1-(azepan-1-yl)-2-[4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]piperazin-1-yl]ethanone
SMILESCC1CN(C(=O)CN2CCN(CC(=O)N3CCCCCC3)CC2)CC(C)O1
InChIInChI=1S/C20H36N4O3/c1-17-13-24(14-18(2)27-17)20(26)16-22-11-9-21(10-12-22)15-19(25)23-7-5-3-4-6-8-23/h17-18H,3-16H2,1-2H3
InChIKeyNAYDKDNYOWHQAQ-UHFFFAOYSA-N
MW380.53 g/mol
LogP0.64
Rot. Bonds4

About 1-(azepan-1-yl)-2-[4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]piperazin-1-yl]ethanone

1-(azepan-1-yl)-2-[4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]piperazin-1-yl]ethanone (PubChem CID 127352883) has the molecular formula C20H36N4O3 and a molecular weight of 380.53 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]piperazin-1-yl]ethanone
PubChem CID127352883
Molecular FormulaC20H36N4O3
Molecular Weight380.53 g/mol
Exact Mass380.28
IUPAC Name1-(azepan-1-yl)-2-[4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]piperazin-1-yl]ethanone
SMILESCC1CN(C(=O)CN2CCN(CC(=O)N3CCCCCC3)CC2)CC(C)O1
InChIInChI=1S/C20H36N4O3/c1-17-13-24(14-18(2)27-17)20(26)16-22-11-9-21(10-12-22)15-19(25)23-7-5-3-4-6-8-23/h17-18H,3-16H2,1-2H3
InChIKeyNAYDKDNYOWHQAQ-UHFFFAOYSA-N
XLogP0.64
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]piperazin-1-yl]ethanone (CID 127352883) is 1-(azepan-1-yl)-2-[4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]piperazin-1-yl]ethanone is CC1CN(C(=O)CN2CCN(CC(=O)N3CCCCCC3)CC2)CC(C)O1.
What is the InChIKey of 1-(azepan-1-yl)-2-[4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]piperazin-1-yl]ethanone?
The InChIKey is NAYDKDNYOWHQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O3/c1-17-13-24(14-18(2)27-17)20(26)16-22-11-9-21(10-12-22)15-19(25)23-7-5-3-4-6-8-23/h17-18H,3-16H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-2-[4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]piperazin-1-yl]ethanone?
1-(azepan-1-yl)-2-[4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]piperazin-1-yl]ethanone has a molecular weight of 380.53 g/mol, XLogP of 0.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 127352883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).