4-ethyl-2-phenyl-6-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine

C20H25N3O — CID 83523706

IUPAC4-ethyl-2-phenyl-6-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
SMILESCCN1CC(c2ccccc2)Oc2ccc(N3CCNCC3)cc21
InChIInChI=1S/C20H25N3O/c1-2-22-15-20(16-6-4-3-5-7-16)24-19-9-8-17(14-18(19)22)23-12-10-21-11-13-23/h3-9,14,20-21H,2,10-13,15H2,1H3
InChIKeyVRBHGPINVRAZBT-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.06
Rot. Bonds3

About 4-ethyl-2-phenyl-6-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine

4-ethyl-2-phenyl-6-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine (PubChem CID 83523706) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 4-ethyl-2-phenyl-6-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-ethyl-2-phenyl-6-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
PubChem CID83523706
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name4-ethyl-2-phenyl-6-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
SMILESCCN1CC(c2ccccc2)Oc2ccc(N3CCNCC3)cc21
InChIInChI=1S/C20H25N3O/c1-2-22-15-20(16-6-4-3-5-7-16)24-19-9-8-17(14-18(19)22)23-12-10-21-11-13-23/h3-9,14,20-21H,2,10-13,15H2,1H3
InChIKeyVRBHGPINVRAZBT-UHFFFAOYSA-N
XLogP3.06
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-methyl-6-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
CID 82231560
1-[2-(methoxymethyl)-2,3-dihydro-1-benzofuran-5-yl]piperazine
CID 20785291
2-(2-phenyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)acetonitrile
CID 82142922
2-(4-methyl-1,3-thiazol-2-yl)-6-piperazin-1-yl-2,3-dihydrochromen-4-one
CID 141386037
4-(2-phenylethyl)-6-piperazin-1-yl-1,4-benzoxazin-3-one
CID 39163443
magnesium;1-phenylpiperazine;propane;hydrobromide
CID 173457865
1-ethyl-5-piperazin-1-yl-3H-indol-2-one
CID 117099892
2-(6-methoxy-3-pyridinyl)-6-piperazin-1-yl-2,3-dihydrochromen-4-one
CID 141386053
2-(3-chloro-4-methoxyphenyl)-6-piperazin-1-yl-2,3-dihydrochromen-4-one
CID 141386085
2-(5-fluoro-3-pyridinyl)-6-piperazin-1-yl-2,3-dihydrochromen-4-one
CID 141386086
1-[(2-phenyl-1,3-benzodioxol-5-yl)methyl]piperazine
CID 54009487
2,5-dimethyl-8-piperazin-1-yl-3,4-dihydro-2H-1,5-benzoxazepine
CID 82233102

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-phenyl-6-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-ethyl-2-phenyl-6-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine (CID 83523706) is 4-ethyl-2-phenyl-6-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-ethyl-2-phenyl-6-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-ethyl-2-phenyl-6-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine is CCN1CC(c2ccccc2)Oc2ccc(N3CCNCC3)cc21.
What is the InChIKey of 4-ethyl-2-phenyl-6-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is VRBHGPINVRAZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O/c1-2-22-15-20(16-6-4-3-5-7-16)24-19-9-8-17(14-18(19)22)23-12-10-21-11-13-23/h3-9,14,20-21H,2,10-13,15H2,1H3.
What are the key properties of 4-ethyl-2-phenyl-6-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine?
4-ethyl-2-phenyl-6-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 323.44 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-phenyl-6-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 83523706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).