N-[4-(4-tert-butylphenyl)cyclohexyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide

C25H30N2O3 — CID 154868761

IUPACN-[4-(4-tert-butylphenyl)cyclohexyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
SMILESCC(C)(C)c1ccc(C2CCC(NC(=O)c3ccc4c(c3)OCC(=O)N4)CC2)cc1
InChIInChI=1S/C25H30N2O3/c1-25(2,3)19-9-4-16(5-10-19)17-6-11-20(12-7-17)26-24(29)18-8-13-21-22(14-18)30-15-23(28)27-21/h4-5,8-10,13-14,17,20H,6-7,11-12,15H2,1-3H3,(H,26,29)(H,27,28)
InChIKeyXRCLMFYXGYNNJE-UHFFFAOYSA-N
MW406.53 g/mol
LogP4.77
Rot. Bonds3

About N-[4-(4-tert-butylphenyl)cyclohexyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide

N-[4-(4-tert-butylphenyl)cyclohexyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide (PubChem CID 154868761) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is N-[4-(4-tert-butylphenyl)cyclohexyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide.

Molecular Properties

Compound NameN-[4-(4-tert-butylphenyl)cyclohexyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
PubChem CID154868761
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC NameN-[4-(4-tert-butylphenyl)cyclohexyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
SMILESCC(C)(C)c1ccc(C2CCC(NC(=O)c3ccc4c(c3)OCC(=O)N4)CC2)cc1
InChIInChI=1S/C25H30N2O3/c1-25(2,3)19-9-4-16(5-10-19)17-6-11-20(12-7-17)26-24(29)18-8-13-21-22(14-18)30-15-23(28)27-21/h4-5,8-10,13-14,17,20H,6-7,11-12,15H2,1-3H3,(H,26,29)(H,27,28)
InChIKeyXRCLMFYXGYNNJE-UHFFFAOYSA-N
XLogP4.77
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-tert-butylphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 134043362
N-[(3S)-1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 95717248
N-cyclopentyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 60655442
N-[(1R,2R)-2-hydroxycyclohexyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 104927714
N-(3,3-dimethylcyclopentyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 115881758
7-(4-aminocyclohexyl)-4H-1,4-benzoxazin-3-one
CID 116994727
N-(1-hydroxypropan-2-yl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 43418628
N-[4-(methylamino)cyclohexyl]-2-oxo-1,4-dihydro-3,1-benzoxazine-6-carboxamide
CID 167903240
4-tert-butyl-N-(4-oxocyclohexyl)benzamide
CID 43652861
7-benzoyl-4H-1,4-benzoxazin-3-one
CID 3087778
N-(2-ethylbutyl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 115612739
N-(1-hydroxybutan-2-yl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 43418065

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-tert-butylphenyl)cyclohexyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The IUPAC name of N-[4-(4-tert-butylphenyl)cyclohexyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide (CID 154868761) is N-[4-(4-tert-butylphenyl)cyclohexyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide.
What is the SMILES notation for N-[4-(4-tert-butylphenyl)cyclohexyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The canonical SMILES for N-[4-(4-tert-butylphenyl)cyclohexyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide is CC(C)(C)c1ccc(C2CCC(NC(=O)c3ccc4c(c3)OCC(=O)N4)CC2)cc1.
What is the InChIKey of N-[4-(4-tert-butylphenyl)cyclohexyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The InChIKey is XRCLMFYXGYNNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-25(2,3)19-9-4-16(5-10-19)17-6-11-20(12-7-17)26-24(29)18-8-13-21-22(14-18)30-15-23(28)27-21/h4-5,8-10,13-14,17,20H,6-7,11-12,15H2,1-3H3,(H,26,29)(H,27,28).
What are the key properties of N-[4-(4-tert-butylphenyl)cyclohexyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
N-[4-(4-tert-butylphenyl)cyclohexyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide has a molecular weight of 406.53 g/mol, XLogP of 4.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-tert-butylphenyl)cyclohexyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide is sourced from PubChem (CID 154868761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).