4-[(4-phenylpiperazin-1-yl)methyl]-1,4-benzoxazin-3-one

C19H21N3O2 — CID 2729860

IUPAC4-[(4-phenylpiperazin-1-yl)methyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H21N3O2/c23-19-14-24-18-9-5-4-8-17(18)22(19)15-20-10-12-21(13-11-20)16-6-2-1-3-7-16/h1-9H,10-15H2
InChIKeyNCTFKAVQWHQJRW-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.19
Rot. Bonds3

About 4-[(4-phenylpiperazin-1-yl)methyl]-1,4-benzoxazin-3-one

4-[(4-phenylpiperazin-1-yl)methyl]-1,4-benzoxazin-3-one (PubChem CID 2729860) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 4-[(4-phenylpiperazin-1-yl)methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[(4-phenylpiperazin-1-yl)methyl]-1,4-benzoxazin-3-one
PubChem CID2729860
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name4-[(4-phenylpiperazin-1-yl)methyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H21N3O2/c23-19-14-24-18-9-5-4-8-17(18)22(19)15-20-10-12-21(13-11-20)16-6-2-1-3-7-16/h1-9H,10-15H2
InChIKeyNCTFKAVQWHQJRW-UHFFFAOYSA-N
XLogP2.19
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-phenylpiperazin-1-yl)methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[(4-phenylpiperazin-1-yl)methyl]-1,4-benzoxazin-3-one (CID 2729860) is 4-[(4-phenylpiperazin-1-yl)methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[(4-phenylpiperazin-1-yl)methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[(4-phenylpiperazin-1-yl)methyl]-1,4-benzoxazin-3-one is O=C1COc2ccccc2N1CN1CCN(c2ccccc2)CC1.
What is the InChIKey of 4-[(4-phenylpiperazin-1-yl)methyl]-1,4-benzoxazin-3-one?
The InChIKey is NCTFKAVQWHQJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c23-19-14-24-18-9-5-4-8-17(18)22(19)15-20-10-12-21(13-11-20)16-6-2-1-3-7-16/h1-9H,10-15H2.
What are the key properties of 4-[(4-phenylpiperazin-1-yl)methyl]-1,4-benzoxazin-3-one?
4-[(4-phenylpiperazin-1-yl)methyl]-1,4-benzoxazin-3-one has a molecular weight of 323.40 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-phenylpiperazin-1-yl)methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 2729860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).