4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-piperidin-1-ylpropyl)butanamide

C21H31N3O3 — CID 20887584

IUPAC4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-piperidin-1-ylpropyl)butanamide
SMILESCc1ccc2c(c1)N(CCCC(=O)NCCCN1CCCCC1)C(=O)CO2
InChIInChI=1S/C21H31N3O3/c1-17-8-9-19-18(15-17)24(21(26)16-27-19)14-5-7-20(25)22-10-6-13-23-11-3-2-4-12-23/h8-9,15H,2-7,10-14,16H2,1H3,(H,22,25)
InChIKeyOBFJBUOHDIINBA-UHFFFAOYSA-N
MW373.50 g/mol
LogP2.49
Rot. Bonds8

About 4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-piperidin-1-ylpropyl)butanamide

4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-piperidin-1-ylpropyl)butanamide (PubChem CID 20887584) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-piperidin-1-ylpropyl)butanamide.

Molecular Properties

Compound Name4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-piperidin-1-ylpropyl)butanamide
PubChem CID20887584
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-piperidin-1-ylpropyl)butanamide
SMILESCc1ccc2c(c1)N(CCCC(=O)NCCCN1CCCCC1)C(=O)CO2
InChIInChI=1S/C21H31N3O3/c1-17-8-9-19-18(15-17)24(21(26)16-27-19)14-5-7-20(25)22-10-6-13-23-11-3-2-4-12-23/h8-9,15H,2-7,10-14,16H2,1H3,(H,22,25)
InChIKeyOBFJBUOHDIINBA-UHFFFAOYSA-N
XLogP2.49
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-piperidin-1-ylpropyl)butanamide?
The IUPAC name of 4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-piperidin-1-ylpropyl)butanamide (CID 20887584) is 4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-piperidin-1-ylpropyl)butanamide.
What is the SMILES notation for 4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-piperidin-1-ylpropyl)butanamide?
The canonical SMILES for 4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-piperidin-1-ylpropyl)butanamide is Cc1ccc2c(c1)N(CCCC(=O)NCCCN1CCCCC1)C(=O)CO2.
What is the InChIKey of 4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-piperidin-1-ylpropyl)butanamide?
The InChIKey is OBFJBUOHDIINBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-17-8-9-19-18(15-17)24(21(26)16-27-19)14-5-7-20(25)22-10-6-13-23-11-3-2-4-12-23/h8-9,15H,2-7,10-14,16H2,1H3,(H,22,25).
What are the key properties of 4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-piperidin-1-ylpropyl)butanamide?
4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-piperidin-1-ylpropyl)butanamide has a molecular weight of 373.50 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-piperidin-1-ylpropyl)butanamide is sourced from PubChem (CID 20887584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).