1-methyl-3-(1-oxo-1-piperazin-1-ylbutan-2-yl)urea

C10H20N4O2 — CID 82510029

IUPAC1-methyl-3-(1-oxo-1-piperazin-1-ylbutan-2-yl)urea
SMILESCCC(NC(=O)NC)C(=O)N1CCNCC1
InChIInChI=1S/C10H20N4O2/c1-3-8(13-10(16)11-2)9(15)14-6-4-12-5-7-14/h8,12H,3-7H2,1-2H3,(H2,11,13,16)
InChIKeyZBUSFYVGKAYJER-UHFFFAOYSA-N
MW228.30 g/mol
LogP-0.87
Rot. Bonds3

About 1-methyl-3-(1-oxo-1-piperazin-1-ylbutan-2-yl)urea

1-methyl-3-(1-oxo-1-piperazin-1-ylbutan-2-yl)urea (PubChem CID 82510029) has the molecular formula C10H20N4O2 and a molecular weight of 228.30 g/mol. Its IUPAC name is 1-methyl-3-(1-oxo-1-piperazin-1-ylbutan-2-yl)urea.

Molecular Properties

Compound Name1-methyl-3-(1-oxo-1-piperazin-1-ylbutan-2-yl)urea
PubChem CID82510029
Molecular FormulaC10H20N4O2
Molecular Weight228.30 g/mol
Exact Mass228.16
IUPAC Name1-methyl-3-(1-oxo-1-piperazin-1-ylbutan-2-yl)urea
SMILESCCC(NC(=O)NC)C(=O)N1CCNCC1
InChIInChI=1S/C10H20N4O2/c1-3-8(13-10(16)11-2)9(15)14-6-4-12-5-7-14/h8,12H,3-7H2,1-2H3,(H2,11,13,16)
InChIKeyZBUSFYVGKAYJER-UHFFFAOYSA-N
XLogP-0.87
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 5-0.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(1-oxo-1-piperazin-1-ylbutan-2-yl)urea?
The IUPAC name of 1-methyl-3-(1-oxo-1-piperazin-1-ylbutan-2-yl)urea (CID 82510029) is 1-methyl-3-(1-oxo-1-piperazin-1-ylbutan-2-yl)urea.
What is the SMILES notation for 1-methyl-3-(1-oxo-1-piperazin-1-ylbutan-2-yl)urea?
The canonical SMILES for 1-methyl-3-(1-oxo-1-piperazin-1-ylbutan-2-yl)urea is CCC(NC(=O)NC)C(=O)N1CCNCC1.
What is the InChIKey of 1-methyl-3-(1-oxo-1-piperazin-1-ylbutan-2-yl)urea?
The InChIKey is ZBUSFYVGKAYJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4O2/c1-3-8(13-10(16)11-2)9(15)14-6-4-12-5-7-14/h8,12H,3-7H2,1-2H3,(H2,11,13,16).
What are the key properties of 1-methyl-3-(1-oxo-1-piperazin-1-ylbutan-2-yl)urea?
1-methyl-3-(1-oxo-1-piperazin-1-ylbutan-2-yl)urea has a molecular weight of 228.30 g/mol, XLogP of -0.87, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(1-oxo-1-piperazin-1-ylbutan-2-yl)urea is sourced from PubChem (CID 82510029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).