2-[4-(azepan-1-yl)piperidin-1-yl]-1-(4-butan-2-ylpiperazin-1-yl)ethanone

C21H40N4O — CID 57442670

IUPAC2-[4-(azepan-1-yl)piperidin-1-yl]-1-(4-butan-2-ylpiperazin-1-yl)ethanone
SMILESCCC(C)N1CCN(C(=O)CN2CCC(N3CCCCCC3)CC2)CC1
InChIInChI=1S/C21H40N4O/c1-3-19(2)23-14-16-25(17-15-23)21(26)18-22-12-8-20(9-13-22)24-10-6-4-5-7-11-24/h19-20H,3-18H2,1-2H3
InChIKeyVAYWBWFQVXHYNS-UHFFFAOYSA-N
MW364.58 g/mol
LogP2.27
Rot. Bonds5

About 2-[4-(azepan-1-yl)piperidin-1-yl]-1-(4-butan-2-ylpiperazin-1-yl)ethanone

2-[4-(azepan-1-yl)piperidin-1-yl]-1-(4-butan-2-ylpiperazin-1-yl)ethanone (PubChem CID 57442670) has the molecular formula C21H40N4O and a molecular weight of 364.58 g/mol. Its IUPAC name is 2-[4-(azepan-1-yl)piperidin-1-yl]-1-(4-butan-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(azepan-1-yl)piperidin-1-yl]-1-(4-butan-2-ylpiperazin-1-yl)ethanone
PubChem CID57442670
Molecular FormulaC21H40N4O
Molecular Weight364.58 g/mol
Exact Mass364.32
IUPAC Name2-[4-(azepan-1-yl)piperidin-1-yl]-1-(4-butan-2-ylpiperazin-1-yl)ethanone
SMILESCCC(C)N1CCN(C(=O)CN2CCC(N3CCCCCC3)CC2)CC1
InChIInChI=1S/C21H40N4O/c1-3-19(2)23-14-16-25(17-15-23)21(26)18-22-12-8-20(9-13-22)24-10-6-4-5-7-11-24/h19-20H,3-18H2,1-2H3
InChIKeyVAYWBWFQVXHYNS-UHFFFAOYSA-N
XLogP2.27
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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-(azepan-1-yl)piperidin-1-yl]-1-(4-butan-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-(azepan-1-yl)piperidin-1-yl]-1-(4-butan-2-ylpiperazin-1-yl)ethanone (CID 57442670) is 2-[4-(azepan-1-yl)piperidin-1-yl]-1-(4-butan-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-(azepan-1-yl)piperidin-1-yl]-1-(4-butan-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-(azepan-1-yl)piperidin-1-yl]-1-(4-butan-2-ylpiperazin-1-yl)ethanone is CCC(C)N1CCN(C(=O)CN2CCC(N3CCCCCC3)CC2)CC1.
What is the InChIKey of 2-[4-(azepan-1-yl)piperidin-1-yl]-1-(4-butan-2-ylpiperazin-1-yl)ethanone?
The InChIKey is VAYWBWFQVXHYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4O/c1-3-19(2)23-14-16-25(17-15-23)21(26)18-22-12-8-20(9-13-22)24-10-6-4-5-7-11-24/h19-20H,3-18H2,1-2H3.
What are the key properties of 2-[4-(azepan-1-yl)piperidin-1-yl]-1-(4-butan-2-ylpiperazin-1-yl)ethanone?
2-[4-(azepan-1-yl)piperidin-1-yl]-1-(4-butan-2-ylpiperazin-1-yl)ethanone has a molecular weight of 364.58 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azepan-1-yl)piperidin-1-yl]-1-(4-butan-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 57442670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).