1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-propan-2-ylurea

C12H22N4O3 — CID 112991952

IUPAC1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-propan-2-ylurea
SMILESCC(=O)N1CCN(C(=O)CNC(=O)NC(C)C)CC1
InChIInChI=1S/C12H22N4O3/c1-9(2)14-12(19)13-8-11(18)16-6-4-15(5-7-16)10(3)17/h9H,4-8H2,1-3H3,(H2,13,14,19)
InChIKeyQBBZJZULJHRVNV-UHFFFAOYSA-N
MW270.33 g/mol
LogP-0.62
Rot. Bonds3

About 1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-propan-2-ylurea

1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-propan-2-ylurea (PubChem CID 112991952) has the molecular formula C12H22N4O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is 1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-propan-2-ylurea
PubChem CID112991952
Molecular FormulaC12H22N4O3
Molecular Weight270.33 g/mol
Exact Mass270.17
IUPAC Name1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-propan-2-ylurea
SMILESCC(=O)N1CCN(C(=O)CNC(=O)NC(C)C)CC1
InChIInChI=1S/C12H22N4O3/c1-9(2)14-12(19)13-8-11(18)16-6-4-15(5-7-16)10(3)17/h9H,4-8H2,1-3H3,(H2,13,14,19)
InChIKeyQBBZJZULJHRVNV-UHFFFAOYSA-N
XLogP-0.62
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-propan-2-ylurea?
The IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-propan-2-ylurea (CID 112991952) is 1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-propan-2-ylurea is CC(=O)N1CCN(C(=O)CNC(=O)NC(C)C)CC1.
What is the InChIKey of 1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-propan-2-ylurea?
The InChIKey is QBBZJZULJHRVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O3/c1-9(2)14-12(19)13-8-11(18)16-6-4-15(5-7-16)10(3)17/h9H,4-8H2,1-3H3,(H2,13,14,19).
What are the key properties of 1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-propan-2-ylurea?
1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-propan-2-ylurea has a molecular weight of 270.33 g/mol, XLogP of -0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-propan-2-ylurea is sourced from PubChem (CID 112991952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).