2-(4-butyl-1,4-diazepan-1-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone

C21H40N4O — CID 58826255

IUPAC2-(4-butyl-1,4-diazepan-1-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
SMILESCCCCN1CCCN(CC(=O)N2CCC(N3CCCCC3)CC2)CC1
InChIInChI=1S/C21H40N4O/c1-2-3-10-22-11-7-12-23(18-17-22)19-21(26)25-15-8-20(9-16-25)24-13-5-4-6-14-24/h20H,2-19H2,1H3
InChIKeyRXOQZTARSSIUAN-UHFFFAOYSA-N
MW364.58 g/mol
LogP2.27
Rot. Bonds6

About 2-(4-butyl-1,4-diazepan-1-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone

2-(4-butyl-1,4-diazepan-1-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone (PubChem CID 58826255) has the molecular formula C21H40N4O and a molecular weight of 364.58 g/mol. Its IUPAC name is 2-(4-butyl-1,4-diazepan-1-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-butyl-1,4-diazepan-1-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
PubChem CID58826255
Molecular FormulaC21H40N4O
Molecular Weight364.58 g/mol
Exact Mass364.32
IUPAC Name2-(4-butyl-1,4-diazepan-1-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
SMILESCCCCN1CCCN(CC(=O)N2CCC(N3CCCCC3)CC2)CC1
InChIInChI=1S/C21H40N4O/c1-2-3-10-22-11-7-12-23(18-17-22)19-21(26)25-15-8-20(9-16-25)24-13-5-4-6-14-24/h20H,2-19H2,1H3
InChIKeyRXOQZTARSSIUAN-UHFFFAOYSA-N
XLogP2.27
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.58
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-butyl-1,4-diazepan-1-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone?
The IUPAC name of 2-(4-butyl-1,4-diazepan-1-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone (CID 58826255) is 2-(4-butyl-1,4-diazepan-1-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(4-butyl-1,4-diazepan-1-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-(4-butyl-1,4-diazepan-1-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone is CCCCN1CCCN(CC(=O)N2CCC(N3CCCCC3)CC2)CC1.
What is the InChIKey of 2-(4-butyl-1,4-diazepan-1-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone?
The InChIKey is RXOQZTARSSIUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4O/c1-2-3-10-22-11-7-12-23(18-17-22)19-21(26)25-15-8-20(9-16-25)24-13-5-4-6-14-24/h20H,2-19H2,1H3.
What are the key properties of 2-(4-butyl-1,4-diazepan-1-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone?
2-(4-butyl-1,4-diazepan-1-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone has a molecular weight of 364.58 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butyl-1,4-diazepan-1-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone is sourced from PubChem (CID 58826255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).