N-(2,3-dimethylcyclohexyl)-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide

C21H30N2O3 — CID 3252878

IUPACN-(2,3-dimethylcyclohexyl)-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide
SMILESCc1ccc2c(c1)N(CCCC(=O)NC1CCCC(C)C1C)C(=O)CO2
InChIInChI=1S/C21H30N2O3/c1-14-9-10-19-18(12-14)23(21(25)13-26-19)11-5-8-20(24)22-17-7-4-6-15(2)16(17)3/h9-10,12,15-17H,4-8,11,13H2,1-3H3,(H,22,24)
InChIKeyBWYHYEXSJPAEMR-UHFFFAOYSA-N
MW358.48 g/mol
LogP3.44
Rot. Bonds5

About N-(2,3-dimethylcyclohexyl)-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide

N-(2,3-dimethylcyclohexyl)-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide (PubChem CID 3252878) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is N-(2,3-dimethylcyclohexyl)-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide.

Molecular Properties

Compound NameN-(2,3-dimethylcyclohexyl)-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide
PubChem CID3252878
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC NameN-(2,3-dimethylcyclohexyl)-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide
SMILESCc1ccc2c(c1)N(CCCC(=O)NC1CCCC(C)C1C)C(=O)CO2
InChIInChI=1S/C21H30N2O3/c1-14-9-10-19-18(12-14)23(21(25)13-26-19)11-5-8-20(24)22-17-7-4-6-15(2)16(17)3/h9-10,12,15-17H,4-8,11,13H2,1-3H3,(H,22,24)
InChIKeyBWYHYEXSJPAEMR-UHFFFAOYSA-N
XLogP3.44
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylcyclohexyl)-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide?
The IUPAC name of N-(2,3-dimethylcyclohexyl)-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide (CID 3252878) is N-(2,3-dimethylcyclohexyl)-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide.
What is the SMILES notation for N-(2,3-dimethylcyclohexyl)-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide?
The canonical SMILES for N-(2,3-dimethylcyclohexyl)-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide is Cc1ccc2c(c1)N(CCCC(=O)NC1CCCC(C)C1C)C(=O)CO2.
What is the InChIKey of N-(2,3-dimethylcyclohexyl)-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide?
The InChIKey is BWYHYEXSJPAEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-14-9-10-19-18(12-14)23(21(25)13-26-19)11-5-8-20(24)22-17-7-4-6-15(2)16(17)3/h9-10,12,15-17H,4-8,11,13H2,1-3H3,(H,22,24).
What are the key properties of N-(2,3-dimethylcyclohexyl)-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide?
N-(2,3-dimethylcyclohexyl)-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide has a molecular weight of 358.48 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylcyclohexyl)-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide is sourced from PubChem (CID 3252878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).