N-[2-(cyclohexen-1-yl)ethyl]-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide

C21H28N2O3 — CID 3243191

IUPACN-[2-(cyclohexen-1-yl)ethyl]-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide
SMILESCc1ccc2c(c1)N(CCCC(=O)NCCC1=CCCCC1)C(=O)CO2
InChIInChI=1S/C21H28N2O3/c1-16-9-10-19-18(14-16)23(21(25)15-26-19)13-5-8-20(24)22-12-11-17-6-3-2-4-7-17/h6,9-10,14H,2-5,7-8,11-13,15H2,1H3,(H,22,24)
InChIKeyKJVOGDHZMIRDOV-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.51
Rot. Bonds7

About N-[2-(cyclohexen-1-yl)ethyl]-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide

N-[2-(cyclohexen-1-yl)ethyl]-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide (PubChem CID 3243191) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide
PubChem CID3243191
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide
SMILESCc1ccc2c(c1)N(CCCC(=O)NCCC1=CCCCC1)C(=O)CO2
InChIInChI=1S/C21H28N2O3/c1-16-9-10-19-18(14-16)23(21(25)15-26-19)13-5-8-20(24)22-12-11-17-6-3-2-4-7-17/h6,9-10,14H,2-5,7-8,11-13,15H2,1H3,(H,22,24)
InChIKeyKJVOGDHZMIRDOV-UHFFFAOYSA-N
XLogP3.51
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-(cyclohexen-1-yl)ethyl]-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide with MolForge

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Related Compounds

AC-260584
CID 9928284
6-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 649409
4-(2-Piperidin-1-ylethyl)-7-propyl-1,4-benzoxazin-3-one
CID 59630032
2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methylphenyl)acetamide
CID 2653640
4-Benzyl-8-(piperazin-1-yl)-4H-benzo[1,4]oxazin-3-one
CID 10019089
6-{2-[4-(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)-1-piperazinyl]ethyl}-2H-1,4-benzoxazin-3(4H)-one
CID 10319235
7-{4-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-butyl}-4-methyl-4H-benzo[1,4]oxazin-3-one
CID 10573576
4-(4-Methoxy-benzyl)-4H-benzo[1,4]oxazin-3-one
CID 1431724
2-(2-Ethyl-6-methyl-3-oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-N-(tetrahydro-furan-2-ylmethyl)-acetamide
CID 3155043
Methyl (6-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate
CID 4430867
N-propyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 31092
1-(3,4-dihydroquinolin-1(2H)-yl)-2-(o-tolyloxy)ethanone
CID 724133

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide (CID 3243191) is N-[2-(cyclohexen-1-yl)ethyl]-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide is Cc1ccc2c(c1)N(CCCC(=O)NCCC1=CCCCC1)C(=O)CO2.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide?
The InChIKey is KJVOGDHZMIRDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-16-9-10-19-18(14-16)23(21(25)15-26-19)13-5-8-20(24)22-12-11-17-6-3-2-4-7-17/h6,9-10,14H,2-5,7-8,11-13,15H2,1H3,(H,22,24).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide?
N-[2-(cyclohexen-1-yl)ethyl]-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide has a molecular weight of 356.47 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide is sourced from PubChem (CID 3243191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).