4-phenyl-2-[(4-phenylpiperazin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazine

C25H27N3O — CID 19748817

IUPAC4-phenyl-2-[(4-phenylpiperazin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazine
SMILESc1ccc(N2CCN(CC3CN(c4ccccc4)c4ccccc4O3)CC2)cc1
InChIInChI=1S/C25H27N3O/c1-3-9-21(10-4-1)27-17-15-26(16-18-27)19-23-20-28(22-11-5-2-6-12-22)24-13-7-8-14-25(24)29-23/h1-14,23H,15-20H2
InChIKeyIAKXWOPCNINOQU-UHFFFAOYSA-N
MW385.51 g/mol
LogP4.41
Rot. Bonds4

About 4-phenyl-2-[(4-phenylpiperazin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazine

4-phenyl-2-[(4-phenylpiperazin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazine (PubChem CID 19748817) has the molecular formula C25H27N3O and a molecular weight of 385.51 g/mol. Its IUPAC name is 4-phenyl-2-[(4-phenylpiperazin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-phenyl-2-[(4-phenylpiperazin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazine
PubChem CID19748817
Molecular FormulaC25H27N3O
Molecular Weight385.51 g/mol
Exact Mass385.22
IUPAC Name4-phenyl-2-[(4-phenylpiperazin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazine
SMILESc1ccc(N2CCN(CC3CN(c4ccccc4)c4ccccc4O3)CC2)cc1
InChIInChI=1S/C25H27N3O/c1-3-9-21(10-4-1)27-17-15-26(16-18-27)19-23-20-28(22-11-5-2-6-12-22)24-13-7-8-14-25(24)29-23/h1-14,23H,15-20H2
InChIKeyIAKXWOPCNINOQU-UHFFFAOYSA-N
XLogP4.41
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-[(4-phenylpiperazin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-phenyl-2-[(4-phenylpiperazin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazine (CID 19748817) is 4-phenyl-2-[(4-phenylpiperazin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-phenyl-2-[(4-phenylpiperazin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-phenyl-2-[(4-phenylpiperazin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazine is c1ccc(N2CCN(CC3CN(c4ccccc4)c4ccccc4O3)CC2)cc1.
What is the InChIKey of 4-phenyl-2-[(4-phenylpiperazin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazine?
The InChIKey is IAKXWOPCNINOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O/c1-3-9-21(10-4-1)27-17-15-26(16-18-27)19-23-20-28(22-11-5-2-6-12-22)24-13-7-8-14-25(24)29-23/h1-14,23H,15-20H2.
What are the key properties of 4-phenyl-2-[(4-phenylpiperazin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazine?
4-phenyl-2-[(4-phenylpiperazin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazine has a molecular weight of 385.51 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-[(4-phenylpiperazin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 19748817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).