2-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one

C36H35N3O3 — CID 4245676

IUPAC2-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
SMILESCc1ccc(CN2C(=O)C(=Cc3ccc(C(=O)N4CCN(c5cccc(C)c5C)CC4)cc3)Oc3ccccc32)cc1
InChIInChI=1S/C36H35N3O3/c1-25-11-13-29(14-12-25)24-39-32-8-4-5-10-33(32)42-34(36(39)41)23-28-15-17-30(18-16-28)35(40)38-21-19-37(20-22-38)31-9-6-7-26(2)27(31)3/h4-18,23H,19-22,24H2,1-3H3
InChIKeySWVODQRIEQVAKK-UHFFFAOYSA-N
MW557.69 g/mol
LogP6.54
Rot. Bonds5

About 2-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one

2-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one (PubChem CID 4245676) has the molecular formula C36H35N3O3 and a molecular weight of 557.69 g/mol. Its IUPAC name is 2-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
PubChem CID4245676
Molecular FormulaC36H35N3O3
Molecular Weight557.69 g/mol
Exact Mass557.27
IUPAC Name2-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
SMILESCc1ccc(CN2C(=O)C(=Cc3ccc(C(=O)N4CCN(c5cccc(C)c5C)CC4)cc3)Oc3ccccc32)cc1
InChIInChI=1S/C36H35N3O3/c1-25-11-13-29(14-12-25)24-39-32-8-4-5-10-33(32)42-34(36(39)41)23-28-15-17-30(18-16-28)35(40)38-21-19-37(20-22-38)31-9-6-7-26(2)27(31)3/h4-18,23H,19-22,24H2,1-3H3
InChIKeySWVODQRIEQVAKK-UHFFFAOYSA-N
XLogP6.54
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.69
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(4-chlorophenyl)methyl]-2-[[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,4-benzoxazin-3-one
CID 4518652
(2E)-4-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-2-[(4-methoxyphenyl)methylidene]-1,4-benzoxazin-3-one
CID 46374033
2-[(3-chlorophenyl)methylidene]-4-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 3500629
(2E)-2-[[4-(4-benzylpiperidine-1-carbonyl)phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 46258961
N-benzyl-4-[(E)-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide
CID 46373336
(2E)-4-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-2-[(3-fluorophenyl)methylidene]-1,4-benzoxazin-3-one
CID 45105236
4-[(3-chlorophenyl)methyl]-2-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,4-benzothiazin-3-one
CID 3351591
7-methyl-4-[[4-[4-(2-methylphenyl)piperazine-1-carbonyl]phenyl]methyl]-1,4-benzoxazin-3-one
CID 3552821
ethyl (3S)-1-[4-[(E)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzoyl]piperidine-3-carboxylate
CID 98363009
4-[(E)-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-(3-propan-2-yloxypropyl)benzamide
CID 46373351
4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-(3-propan-2-yloxypropyl)benzamide
CID 4053836
N-(2,3-dimethylcyclohexyl)-4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide
CID 4253397

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 2-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one (CID 4245676) is 2-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 2-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one is Cc1ccc(CN2C(=O)C(=Cc3ccc(C(=O)N4CCN(c5cccc(C)c5C)CC4)cc3)Oc3ccccc32)cc1.
What is the InChIKey of 2-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one?
The InChIKey is SWVODQRIEQVAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N3O3/c1-25-11-13-29(14-12-25)24-39-32-8-4-5-10-33(32)42-34(36(39)41)23-28-15-17-30(18-16-28)35(40)38-21-19-37(20-22-38)31-9-6-7-26(2)27(31)3/h4-18,23H,19-22,24H2,1-3H3.
What are the key properties of 2-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one?
2-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one has a molecular weight of 557.69 g/mol, XLogP of 6.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 4245676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).