N-cyclohexyl-4-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide

C28H34N2O5 — CID 46035266

IUPACN-cyclohexyl-4-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide
SMILESCc1ccc(OCC(=O)c2ccc3c(c2)N(CCCC(=O)NC2CCCCC2)C(=O)CO3)cc1C
InChIInChI=1S/C28H34N2O5/c1-19-10-12-23(15-20(19)2)34-17-25(31)21-11-13-26-24(16-21)30(28(33)18-35-26)14-6-9-27(32)29-22-7-4-3-5-8-22/h10-13,15-16,22H,3-9,14,17-18H2,1-2H3,(H,29,32)
InChIKeyCSOTZYDRZVDXKG-UHFFFAOYSA-N
MW478.59 g/mol
LogP4.52
Rot. Bonds9

About N-cyclohexyl-4-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide

N-cyclohexyl-4-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide (PubChem CID 46035266) has the molecular formula C28H34N2O5 and a molecular weight of 478.59 g/mol. Its IUPAC name is N-cyclohexyl-4-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide.

Molecular Properties

Compound NameN-cyclohexyl-4-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide
PubChem CID46035266
Molecular FormulaC28H34N2O5
Molecular Weight478.59 g/mol
Exact Mass478.25
IUPAC NameN-cyclohexyl-4-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide
SMILESCc1ccc(OCC(=O)c2ccc3c(c2)N(CCCC(=O)NC2CCCCC2)C(=O)CO3)cc1C
InChIInChI=1S/C28H34N2O5/c1-19-10-12-23(15-20(19)2)34-17-25(31)21-11-13-26-24(16-21)30(28(33)18-35-26)14-6-9-27(32)29-22-7-4-3-5-8-22/h10-13,15-16,22H,3-9,14,17-18H2,1-2H3,(H,29,32)
InChIKeyCSOTZYDRZVDXKG-UHFFFAOYSA-N
XLogP4.52
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide?
The IUPAC name of N-cyclohexyl-4-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide (CID 46035266) is N-cyclohexyl-4-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide.
What is the SMILES notation for N-cyclohexyl-4-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide?
The canonical SMILES for N-cyclohexyl-4-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide is Cc1ccc(OCC(=O)c2ccc3c(c2)N(CCCC(=O)NC2CCCCC2)C(=O)CO3)cc1C.
What is the InChIKey of N-cyclohexyl-4-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide?
The InChIKey is CSOTZYDRZVDXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O5/c1-19-10-12-23(15-20(19)2)34-17-25(31)21-11-13-26-24(16-21)30(28(33)18-35-26)14-6-9-27(32)29-22-7-4-3-5-8-22/h10-13,15-16,22H,3-9,14,17-18H2,1-2H3,(H,29,32).
What are the key properties of N-cyclohexyl-4-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide?
N-cyclohexyl-4-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide has a molecular weight of 478.59 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide is sourced from PubChem (CID 46035266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).