2-(4-butyl-1,4-diazepan-1-yl)-1-(4-propan-2-ylpiperazin-1-yl)ethanone

C18H36N4O — CID 58826268

IUPAC2-(4-butyl-1,4-diazepan-1-yl)-1-(4-propan-2-ylpiperazin-1-yl)ethanone
SMILESCCCCN1CCCN(CC(=O)N2CCN(C(C)C)CC2)CC1
InChIInChI=1S/C18H36N4O/c1-4-5-7-19-8-6-9-20(11-10-19)16-18(23)22-14-12-21(13-15-22)17(2)3/h17H,4-16H2,1-3H3
InChIKeyXRONBECJQWXUQN-UHFFFAOYSA-N
MW324.51 g/mol
LogP1.35
Rot. Bonds6

About 2-(4-butyl-1,4-diazepan-1-yl)-1-(4-propan-2-ylpiperazin-1-yl)ethanone

2-(4-butyl-1,4-diazepan-1-yl)-1-(4-propan-2-ylpiperazin-1-yl)ethanone (PubChem CID 58826268) has the molecular formula C18H36N4O and a molecular weight of 324.51 g/mol. Its IUPAC name is 2-(4-butyl-1,4-diazepan-1-yl)-1-(4-propan-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-butyl-1,4-diazepan-1-yl)-1-(4-propan-2-ylpiperazin-1-yl)ethanone
PubChem CID58826268
Molecular FormulaC18H36N4O
Molecular Weight324.51 g/mol
Exact Mass324.29
IUPAC Name2-(4-butyl-1,4-diazepan-1-yl)-1-(4-propan-2-ylpiperazin-1-yl)ethanone
SMILESCCCCN1CCCN(CC(=O)N2CCN(C(C)C)CC2)CC1
InChIInChI=1S/C18H36N4O/c1-4-5-7-19-8-6-9-20(11-10-19)16-18(23)22-14-12-21(13-15-22)17(2)3/h17H,4-16H2,1-3H3
InChIKeyXRONBECJQWXUQN-UHFFFAOYSA-N
XLogP1.35
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.51
LogP ≤ 51.35
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-propan-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(4-butyl-1,4-diazepan-1-yl)-1-(4-propan-2-ylpiperazin-1-yl)ethanone (CID 58826268) is 2-(4-butyl-1,4-diazepan-1-yl)-1-(4-propan-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(4-butyl-1,4-diazepan-1-yl)-1-(4-propan-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(4-butyl-1,4-diazepan-1-yl)-1-(4-propan-2-ylpiperazin-1-yl)ethanone is CCCCN1CCCN(CC(=O)N2CCN(C(C)C)CC2)CC1.
What is the InChIKey of 2-(4-butyl-1,4-diazepan-1-yl)-1-(4-propan-2-ylpiperazin-1-yl)ethanone?
The InChIKey is XRONBECJQWXUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4O/c1-4-5-7-19-8-6-9-20(11-10-19)16-18(23)22-14-12-21(13-15-22)17(2)3/h17H,4-16H2,1-3H3.
What are the key properties of 2-(4-butyl-1,4-diazepan-1-yl)-1-(4-propan-2-ylpiperazin-1-yl)ethanone?
2-(4-butyl-1,4-diazepan-1-yl)-1-(4-propan-2-ylpiperazin-1-yl)ethanone has a molecular weight of 324.51 g/mol, XLogP of 1.35, 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-propan-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 58826268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).