1-[4-(1-isocyanatocyclobutyl)phenyl]-4-methylpiperazin-2-one

C16H19N3O2 — CID 117459665

IUPAC1-[4-(1-isocyanatocyclobutyl)phenyl]-4-methylpiperazin-2-one
SMILESCN1CCN(c2ccc(C3(N=C=O)CCC3)cc2)C(=O)C1
InChIInChI=1S/C16H19N3O2/c1-18-9-10-19(15(21)11-18)14-5-3-13(4-6-14)16(17-12-20)7-2-8-16/h3-6H,2,7-11H2,1H3
InChIKeyFIEDRWBEAGPYOL-UHFFFAOYSA-N
MW285.35 g/mol
LogP1.68
Rot. Bonds3

About 1-[4-(1-isocyanatocyclobutyl)phenyl]-4-methylpiperazin-2-one

1-[4-(1-isocyanatocyclobutyl)phenyl]-4-methylpiperazin-2-one (PubChem CID 117459665) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 1-[4-(1-isocyanatocyclobutyl)phenyl]-4-methylpiperazin-2-one.

Molecular Properties

Compound Name1-[4-(1-isocyanatocyclobutyl)phenyl]-4-methylpiperazin-2-one
PubChem CID117459665
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name1-[4-(1-isocyanatocyclobutyl)phenyl]-4-methylpiperazin-2-one
SMILESCN1CCN(c2ccc(C3(N=C=O)CCC3)cc2)C(=O)C1
InChIInChI=1S/C16H19N3O2/c1-18-9-10-19(15(21)11-18)14-5-3-13(4-6-14)16(17-12-20)7-2-8-16/h3-6H,2,7-11H2,1H3
InChIKeyFIEDRWBEAGPYOL-UHFFFAOYSA-N
XLogP1.68
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-isocyanatocyclobutyl)phenyl]-4-methylpiperazin-2-one?
The IUPAC name of 1-[4-(1-isocyanatocyclobutyl)phenyl]-4-methylpiperazin-2-one (CID 117459665) is 1-[4-(1-isocyanatocyclobutyl)phenyl]-4-methylpiperazin-2-one.
What is the SMILES notation for 1-[4-(1-isocyanatocyclobutyl)phenyl]-4-methylpiperazin-2-one?
The canonical SMILES for 1-[4-(1-isocyanatocyclobutyl)phenyl]-4-methylpiperazin-2-one is CN1CCN(c2ccc(C3(N=C=O)CCC3)cc2)C(=O)C1.
What is the InChIKey of 1-[4-(1-isocyanatocyclobutyl)phenyl]-4-methylpiperazin-2-one?
The InChIKey is FIEDRWBEAGPYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-18-9-10-19(15(21)11-18)14-5-3-13(4-6-14)16(17-12-20)7-2-8-16/h3-6H,2,7-11H2,1H3.
What are the key properties of 1-[4-(1-isocyanatocyclobutyl)phenyl]-4-methylpiperazin-2-one?
1-[4-(1-isocyanatocyclobutyl)phenyl]-4-methylpiperazin-2-one has a molecular weight of 285.35 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-isocyanatocyclobutyl)phenyl]-4-methylpiperazin-2-one is sourced from PubChem (CID 117459665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).