2,6-dimethyl-2-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one

C23H27N3O3 — CID 75768569

IUPAC2,6-dimethyl-2-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESCc1cccc(CN2CCN(C(=O)C3(C)Oc4ccc(C)cc4NC3=O)CC2)c1
InChIInChI=1S/C23H27N3O3/c1-16-5-4-6-18(13-16)15-25-9-11-26(12-10-25)22(28)23(3)21(27)24-19-14-17(2)7-8-20(19)29-23/h4-8,13-14H,9-12,15H2,1-3H3,(H,24,27)
InChIKeyJOUAOVWPYBEOTE-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.74
Rot. Bonds3

About 2,6-dimethyl-2-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one

2,6-dimethyl-2-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one (PubChem CID 75768569) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 2,6-dimethyl-2-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2,6-dimethyl-2-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
PubChem CID75768569
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name2,6-dimethyl-2-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESCc1cccc(CN2CCN(C(=O)C3(C)Oc4ccc(C)cc4NC3=O)CC2)c1
InChIInChI=1S/C23H27N3O3/c1-16-5-4-6-18(13-16)15-25-9-11-26(12-10-25)22(28)23(3)21(27)24-19-14-17(2)7-8-20(19)29-23/h4-8,13-14H,9-12,15H2,1-3H3,(H,24,27)
InChIKeyJOUAOVWPYBEOTE-UHFFFAOYSA-N
XLogP2.74
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[4-[(3-methylphenyl)methyl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 110398802
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propane-1,2-dione
CID 19325349
[4-(aminomethyl)oxan-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 120938039
N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796110
4-ethyl-2-methyl-2-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,4-benzoxazin-3-one
CID 75768416
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone
CID 23885384
(4-fluorophenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 828785
3,6,6-trimethyl-2-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-5,7-dihydro-1H-indol-4-one
CID 24515286
N-(2,6-dimethylphenyl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796217
1-[(3S)-3-hydroxy-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 129486667
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 828834
N-butan-2-yl-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75768481

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-2-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2,6-dimethyl-2-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one (CID 75768569) is 2,6-dimethyl-2-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2,6-dimethyl-2-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2,6-dimethyl-2-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one is Cc1cccc(CN2CCN(C(=O)C3(C)Oc4ccc(C)cc4NC3=O)CC2)c1.
What is the InChIKey of 2,6-dimethyl-2-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is JOUAOVWPYBEOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-16-5-4-6-18(13-16)15-25-9-11-26(12-10-25)22(28)23(3)21(27)24-19-14-17(2)7-8-20(19)29-23/h4-8,13-14H,9-12,15H2,1-3H3,(H,24,27).
What are the key properties of 2,6-dimethyl-2-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
2,6-dimethyl-2-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 393.49 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-2-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 75768569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).