4-(3-amino-4-bromophenyl)-1-(azetidin-3-ylmethyl)piperazin-2-one

C14H19BrN4O — CID 135198603

IUPAC4-(3-amino-4-bromophenyl)-1-(azetidin-3-ylmethyl)piperazin-2-one
SMILESNc1cc(N2CCN(CC3CNC3)C(=O)C2)ccc1Br
InChIInChI=1S/C14H19BrN4O/c15-12-2-1-11(5-13(12)16)18-3-4-19(14(20)9-18)8-10-6-17-7-10/h1-2,5,10,17H,3-4,6-9,16H2
InChIKeyNFWFDHSDLNFTBQ-UHFFFAOYSA-N
MW339.24 g/mol
LogP0.90
Rot. Bonds3

About 4-(3-amino-4-bromophenyl)-1-(azetidin-3-ylmethyl)piperazin-2-one

4-(3-amino-4-bromophenyl)-1-(azetidin-3-ylmethyl)piperazin-2-one (PubChem CID 135198603) has the molecular formula C14H19BrN4O and a molecular weight of 339.24 g/mol. Its IUPAC name is 4-(3-amino-4-bromophenyl)-1-(azetidin-3-ylmethyl)piperazin-2-one.

Molecular Properties

Compound Name4-(3-amino-4-bromophenyl)-1-(azetidin-3-ylmethyl)piperazin-2-one
PubChem CID135198603
Molecular FormulaC14H19BrN4O
Molecular Weight339.24 g/mol
Exact Mass338.07
IUPAC Name4-(3-amino-4-bromophenyl)-1-(azetidin-3-ylmethyl)piperazin-2-one
SMILESNc1cc(N2CCN(CC3CNC3)C(=O)C2)ccc1Br
InChIInChI=1S/C14H19BrN4O/c15-12-2-1-11(5-13(12)16)18-3-4-19(14(20)9-18)8-10-6-17-7-10/h1-2,5,10,17H,3-4,6-9,16H2
InChIKeyNFWFDHSDLNFTBQ-UHFFFAOYSA-N
XLogP0.90
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.24
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-4-bromophenyl)-1-(azetidin-3-ylmethyl)piperazin-2-one?
The IUPAC name of 4-(3-amino-4-bromophenyl)-1-(azetidin-3-ylmethyl)piperazin-2-one (CID 135198603) is 4-(3-amino-4-bromophenyl)-1-(azetidin-3-ylmethyl)piperazin-2-one.
What is the SMILES notation for 4-(3-amino-4-bromophenyl)-1-(azetidin-3-ylmethyl)piperazin-2-one?
The canonical SMILES for 4-(3-amino-4-bromophenyl)-1-(azetidin-3-ylmethyl)piperazin-2-one is Nc1cc(N2CCN(CC3CNC3)C(=O)C2)ccc1Br.
What is the InChIKey of 4-(3-amino-4-bromophenyl)-1-(azetidin-3-ylmethyl)piperazin-2-one?
The InChIKey is NFWFDHSDLNFTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4O/c15-12-2-1-11(5-13(12)16)18-3-4-19(14(20)9-18)8-10-6-17-7-10/h1-2,5,10,17H,3-4,6-9,16H2.
What are the key properties of 4-(3-amino-4-bromophenyl)-1-(azetidin-3-ylmethyl)piperazin-2-one?
4-(3-amino-4-bromophenyl)-1-(azetidin-3-ylmethyl)piperazin-2-one has a molecular weight of 339.24 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-4-bromophenyl)-1-(azetidin-3-ylmethyl)piperazin-2-one is sourced from PubChem (CID 135198603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).