6-tert-butyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one

C25H31N3O3 — CID 42787930

IUPAC6-tert-butyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESCc1ccccc1N1CCN(C(=O)CN2C(=O)COc3ccc(C(C)(C)C)cc32)CC1
InChIInChI=1S/C25H31N3O3/c1-18-7-5-6-8-20(18)26-11-13-27(14-12-26)23(29)16-28-21-15-19(25(2,3)4)9-10-22(21)31-17-24(28)30/h5-10,15H,11-14,16-17H2,1-4H3
InChIKeyYAWABCIQWIRZSY-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.37
Rot. Bonds3

About 6-tert-butyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one

6-tert-butyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one (PubChem CID 42787930) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 6-tert-butyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-tert-butyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
PubChem CID42787930
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name6-tert-butyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESCc1ccccc1N1CCN(C(=O)CN2C(=O)COc3ccc(C(C)(C)C)cc32)CC1
InChIInChI=1S/C25H31N3O3/c1-18-7-5-6-8-20(18)26-11-13-27(14-12-26)23(29)16-28-21-15-19(25(2,3)4)9-10-22(21)31-17-24(28)30/h5-10,15H,11-14,16-17H2,1-4H3
InChIKeyYAWABCIQWIRZSY-UHFFFAOYSA-N
XLogP3.37
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-tert-butyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one with MolForge

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Related Compounds

4-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,4-benzoxazin-3-one
CID 5055436
4-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-6-tert-butyl-1,4-benzoxazin-3-one
CID 3660973
2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide
CID 15994004
4-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53012363
4-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one
CID 20968282
4-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]-6-tert-butyl-1,4-benzoxazin-3-one
CID 4640170
4-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]-1,4-benzoxazin-3-one
CID 39997001
6-chloro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one;hydrochloride
CID 6463766
1-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 14615409
6-hydroxy-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 82063360
2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-methylpropyl)acetamide
CID 42787928
2-[4-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 18267954

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-tert-butyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one (CID 42787930) is 6-tert-butyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-tert-butyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-tert-butyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one is Cc1ccccc1N1CCN(C(=O)CN2C(=O)COc3ccc(C(C)(C)C)cc32)CC1.
What is the InChIKey of 6-tert-butyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
The InChIKey is YAWABCIQWIRZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-18-7-5-6-8-20(18)26-11-13-27(14-12-26)23(29)16-28-21-15-19(25(2,3)4)9-10-22(21)31-17-24(28)30/h5-10,15H,11-14,16-17H2,1-4H3.
What are the key properties of 6-tert-butyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
6-tert-butyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one has a molecular weight of 421.54 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 42787930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).