4-bromo-5-[4-(2-ethylpentyl)piperazin-1-yl]diazinan-3-one

C15H29BrN4O — CID 142546510

IUPAC4-bromo-5-[4-(2-ethylpentyl)piperazin-1-yl]diazinan-3-one
SMILESCCCC(CC)CN1CCN(C2CNNC(=O)C2Br)CC1
InChIInChI=1S/C15H29BrN4O/c1-3-5-12(4-2)11-19-6-8-20(9-7-19)13-10-17-18-15(21)14(13)16/h12-14,17H,3-11H2,1-2H3,(H,18,21)
InChIKeyCTLMZWQDEUCSSO-UHFFFAOYSA-N
MW361.33 g/mol
LogP1.20
Rot. Bonds6

About 4-bromo-5-[4-(2-ethylpentyl)piperazin-1-yl]diazinan-3-one

4-bromo-5-[4-(2-ethylpentyl)piperazin-1-yl]diazinan-3-one (PubChem CID 142546510) has the molecular formula C15H29BrN4O and a molecular weight of 361.33 g/mol. Its IUPAC name is 4-bromo-5-[4-(2-ethylpentyl)piperazin-1-yl]diazinan-3-one.

Molecular Properties

Compound Name4-bromo-5-[4-(2-ethylpentyl)piperazin-1-yl]diazinan-3-one
PubChem CID142546510
Molecular FormulaC15H29BrN4O
Molecular Weight361.33 g/mol
Exact Mass360.15
IUPAC Name4-bromo-5-[4-(2-ethylpentyl)piperazin-1-yl]diazinan-3-one
SMILESCCCC(CC)CN1CCN(C2CNNC(=O)C2Br)CC1
InChIInChI=1S/C15H29BrN4O/c1-3-5-12(4-2)11-19-6-8-20(9-7-19)13-10-17-18-15(21)14(13)16/h12-14,17H,3-11H2,1-2H3,(H,18,21)
InChIKeyCTLMZWQDEUCSSO-UHFFFAOYSA-N
XLogP1.20
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.33
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[4-(2-ethylpentyl)piperazin-1-yl]diazinan-3-one?
The IUPAC name of 4-bromo-5-[4-(2-ethylpentyl)piperazin-1-yl]diazinan-3-one (CID 142546510) is 4-bromo-5-[4-(2-ethylpentyl)piperazin-1-yl]diazinan-3-one.
What is the SMILES notation for 4-bromo-5-[4-(2-ethylpentyl)piperazin-1-yl]diazinan-3-one?
The canonical SMILES for 4-bromo-5-[4-(2-ethylpentyl)piperazin-1-yl]diazinan-3-one is CCCC(CC)CN1CCN(C2CNNC(=O)C2Br)CC1.
What is the InChIKey of 4-bromo-5-[4-(2-ethylpentyl)piperazin-1-yl]diazinan-3-one?
The InChIKey is CTLMZWQDEUCSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29BrN4O/c1-3-5-12(4-2)11-19-6-8-20(9-7-19)13-10-17-18-15(21)14(13)16/h12-14,17H,3-11H2,1-2H3,(H,18,21).
What are the key properties of 4-bromo-5-[4-(2-ethylpentyl)piperazin-1-yl]diazinan-3-one?
4-bromo-5-[4-(2-ethylpentyl)piperazin-1-yl]diazinan-3-one has a molecular weight of 361.33 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[4-(2-ethylpentyl)piperazin-1-yl]diazinan-3-one is sourced from PubChem (CID 142546510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).