4-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]-6-methyl-1,4-benzoxazin-3-one

C20H28N2O3 — CID 20887570

IUPAC4-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]-6-methyl-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)N(CCCC(=O)N1CC(C)CC(C)C1)C(=O)CO2
InChIInChI=1S/C20H28N2O3/c1-14-6-7-18-17(10-14)22(20(24)13-25-18)8-4-5-19(23)21-11-15(2)9-16(3)12-21/h6-7,10,15-16H,4-5,8-9,11-13H2,1-3H3
InChIKeyZDTZHAXNYSMQOP-UHFFFAOYSA-N
MW344.46 g/mol
LogP3.01
Rot. Bonds4

About 4-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]-6-methyl-1,4-benzoxazin-3-one

4-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]-6-methyl-1,4-benzoxazin-3-one (PubChem CID 20887570) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is 4-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]-6-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]-6-methyl-1,4-benzoxazin-3-one
PubChem CID20887570
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name4-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]-6-methyl-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)N(CCCC(=O)N1CC(C)CC(C)C1)C(=O)CO2
InChIInChI=1S/C20H28N2O3/c1-14-6-7-18-17(10-14)22(20(24)13-25-18)8-4-5-19(23)21-11-15(2)9-16(3)12-21/h6-7,10,15-16H,4-5,8-9,11-13H2,1-3H3
InChIKeyZDTZHAXNYSMQOP-UHFFFAOYSA-N
XLogP3.01
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]-6-methyl-1,4-benzoxazin-3-one with MolForge

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Related Compounds

4-hexyl-6-methyl-1,4-benzoxazin-3-one
CID 143253505
4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde
CID 18452191
6-methyl-4-[4-[4-[(1-methylindol-3-yl)methyl]piperazin-1-yl]-4-oxobutyl]-1,4-benzoxazin-3-one
CID 53209869
4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-1-ylethyl)butanamide
CID 4104320
4-(2-aminoethyl)-6-methyl-1,4-benzoxazin-3-one
CID 82142296
4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-morpholin-4-ylpropyl)butanamide
CID 3252883
ethyl (3R)-1-[4-[6-[2-(2,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanoyl]piperidine-3-carboxylate
CID 98306496
4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 20861524
N-[5-(diethylamino)pentan-2-yl]-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide
CID 3511652
6-[2-(3-methylphenoxy)acetyl]-4-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-1,4-benzoxazin-3-one
CID 42846812
N-(1-benzylpiperidin-4-yl)-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide
CID 42788025
ethyl 1-[4-[6-[2-(3-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanoyl]piperidine-3-carboxylate
CID 42846811

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]-6-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]-6-methyl-1,4-benzoxazin-3-one (CID 20887570) is 4-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]-6-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]-6-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]-6-methyl-1,4-benzoxazin-3-one is Cc1ccc2c(c1)N(CCCC(=O)N1CC(C)CC(C)C1)C(=O)CO2.
What is the InChIKey of 4-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]-6-methyl-1,4-benzoxazin-3-one?
The InChIKey is ZDTZHAXNYSMQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-14-6-7-18-17(10-14)22(20(24)13-25-18)8-4-5-19(23)21-11-15(2)9-16(3)12-21/h6-7,10,15-16H,4-5,8-9,11-13H2,1-3H3.
What are the key properties of 4-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]-6-methyl-1,4-benzoxazin-3-one?
4-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]-6-methyl-1,4-benzoxazin-3-one has a molecular weight of 344.46 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]-6-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 20887570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).