1-(3,4-dimethylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide

C22H25N3O3 — CID 11516428

IUPAC1-(3,4-dimethylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide
SMILESCc1ccc(N2CCC(C(=O)Nc3ccc4c(c3)NC(=O)CO4)CC2)cc1C
InChIInChI=1S/C22H25N3O3/c1-14-3-5-18(11-15(14)2)25-9-7-16(8-10-25)22(27)23-17-4-6-20-19(12-17)24-21(26)13-28-20/h3-6,11-12,16H,7-10,13H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyDCCIGIWSKGVZNW-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.49
Rot. Bonds3

About 1-(3,4-dimethylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide

1-(3,4-dimethylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide (PubChem CID 11516428) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide
PubChem CID11516428
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name1-(3,4-dimethylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide
SMILESCc1ccc(N2CCC(C(=O)Nc3ccc4c(c3)NC(=O)CO4)CC2)cc1C
InChIInChI=1S/C22H25N3O3/c1-14-3-5-18(11-15(14)2)25-9-7-16(8-10-25)22(27)23-17-4-6-20-19(12-17)24-21(26)13-28-20/h3-6,11-12,16H,7-10,13H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyDCCIGIWSKGVZNW-UHFFFAOYSA-N
XLogP3.49
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide?
The IUPAC name of 1-(3,4-dimethylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide (CID 11516428) is 1-(3,4-dimethylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-(3,4-dimethylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide is Cc1ccc(N2CCC(C(=O)Nc3ccc4c(c3)NC(=O)CO4)CC2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide?
The InChIKey is DCCIGIWSKGVZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-14-3-5-18(11-15(14)2)25-9-7-16(8-10-25)22(27)23-17-4-6-20-19(12-17)24-21(26)13-28-20/h3-6,11-12,16H,7-10,13H2,1-2H3,(H,23,27)(H,24,26).
What are the key properties of 1-(3,4-dimethylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide?
1-(3,4-dimethylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide has a molecular weight of 379.46 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide is sourced from PubChem (CID 11516428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).