8-tert-butyl-6-piperazin-1-yl-3,4-dihydro-2H-1,4-benzoxazine

C16H25N3O — CID 94980195

IUPAC8-tert-butyl-6-piperazin-1-yl-3,4-dihydro-2H-1,4-benzoxazine
SMILESCC(C)(C)c1cc(N2CCNCC2)cc2c1OCCN2
InChIInChI=1S/C16H25N3O/c1-16(2,3)13-10-12(19-7-4-17-5-8-19)11-14-15(13)20-9-6-18-14/h10-11,17-18H,4-9H2,1-3H3
InChIKeyKVGQIIXKPVAAFG-UHFFFAOYSA-N
MW275.40 g/mol
LogP2.20
Rot. Bonds1

About 8-tert-butyl-6-piperazin-1-yl-3,4-dihydro-2H-1,4-benzoxazine

8-tert-butyl-6-piperazin-1-yl-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 94980195) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 8-tert-butyl-6-piperazin-1-yl-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name8-tert-butyl-6-piperazin-1-yl-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID94980195
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name8-tert-butyl-6-piperazin-1-yl-3,4-dihydro-2H-1,4-benzoxazine
SMILESCC(C)(C)c1cc(N2CCNCC2)cc2c1OCCN2
InChIInChI=1S/C16H25N3O/c1-16(2,3)13-10-12(19-7-4-17-5-8-19)11-14-15(13)20-9-6-18-14/h10-11,17-18H,4-9H2,1-3H3
InChIKeyKVGQIIXKPVAAFG-UHFFFAOYSA-N
XLogP2.20
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 52.20
H-Bond Donors ≤ 52
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

1-(8-tert-butyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone
CID 58909934
6,7-ditert-butyl-3,4-dihydro-2H-1,4-benzoxazine
CID 162423996
5,7-dimethyl-8-piperazin-1-yl-3,4-dihydro-2H-1,4-benzoxazine
CID 82232288
8-tert-butyl-7-chloro-3,4-dihydro-2H-1,4-benzoxazine
CID 165154481
8-ethyl-6-piperazin-1-yl-4H-1,4-benzoxazin-3-one
CID 82233048
1-[3,5-difluoro-4-(trifluoromethyl)phenyl]piperazine
CID 176727239
8-bromo-6-piperazin-1-yl-4H-1,4-benzoxazin-3-one
CID 82234347
tert-butyl 4-(6-methyl-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazine-1-carboxylate
CID 69059696
1-(3,5-dibromophenyl)piperazine
CID 21331858
1-(3,5-dimethoxyphenyl)piperazine
CID 2736205
tert-butyl 4-(6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazine-1-carboxylate
CID 69056221
1-(3-butoxy-4-tert-butylphenyl)piperazine
CID 89492946

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-6-piperazin-1-yl-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 8-tert-butyl-6-piperazin-1-yl-3,4-dihydro-2H-1,4-benzoxazine (CID 94980195) is 8-tert-butyl-6-piperazin-1-yl-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 8-tert-butyl-6-piperazin-1-yl-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 8-tert-butyl-6-piperazin-1-yl-3,4-dihydro-2H-1,4-benzoxazine is CC(C)(C)c1cc(N2CCNCC2)cc2c1OCCN2.
What is the InChIKey of 8-tert-butyl-6-piperazin-1-yl-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is KVGQIIXKPVAAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-16(2,3)13-10-12(19-7-4-17-5-8-19)11-14-15(13)20-9-6-18-14/h10-11,17-18H,4-9H2,1-3H3.
What are the key properties of 8-tert-butyl-6-piperazin-1-yl-3,4-dihydro-2H-1,4-benzoxazine?
8-tert-butyl-6-piperazin-1-yl-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 275.40 g/mol, XLogP of 2.20, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-6-piperazin-1-yl-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 94980195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).