N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2-ethoxybenzamide

C24H30N2O4 — CID 40887632

IUPACN-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)Nc1ccc2c(c1)N(CC(C)C)C(=O)C(C)(C)CO2
InChIInChI=1S/C24H30N2O4/c1-6-29-20-10-8-7-9-18(20)22(27)25-17-11-12-21-19(13-17)26(14-16(2)3)23(28)24(4,5)15-30-21/h7-13,16H,6,14-15H2,1-5H3,(H,25,27)
InChIKeySKTLIYAAGPVAKN-UHFFFAOYSA-N
MW410.51 g/mol
LogP4.75
Rot. Bonds6

About N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2-ethoxybenzamide

N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2-ethoxybenzamide (PubChem CID 40887632) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2-ethoxybenzamide.

Molecular Properties

Compound NameN-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2-ethoxybenzamide
PubChem CID40887632
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC NameN-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)Nc1ccc2c(c1)N(CC(C)C)C(=O)C(C)(C)CO2
InChIInChI=1S/C24H30N2O4/c1-6-29-20-10-8-7-9-18(20)22(27)25-17-11-12-21-19(13-17)26(14-16(2)3)23(28)24(4,5)15-30-21/h7-13,16H,6,14-15H2,1-5H3,(H,25,27)
InChIKeySKTLIYAAGPVAKN-UHFFFAOYSA-N
XLogP4.75
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]benzamide
CID 40887678
N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2,3-dimethoxybenzamide
CID 40887634
N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2,6-dimethoxybenzamide
CID 40887642
N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-methylbenzamide
CID 40886928
3-chloro-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]benzamide
CID 40887679
1-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-(2-phenylethyl)urea
CID 30379022
2-chloro-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-5-nitrobenzamide
CID 40887646
N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 40887710
N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2-(4-methoxyphenoxy)acetamide
CID 40887709
N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-2-(2-methoxyphenoxy)acetamide
CID 40887410
N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]propanamide
CID 40887848
[2-[(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)carbamoyl]phenyl] acetate
CID 40886745

Frequently Asked Questions

What is the IUPAC name of N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2-ethoxybenzamide?
The IUPAC name of N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2-ethoxybenzamide (CID 40887632) is N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2-ethoxybenzamide.
What is the SMILES notation for N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2-ethoxybenzamide?
The canonical SMILES for N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2-ethoxybenzamide is CCOc1ccccc1C(=O)Nc1ccc2c(c1)N(CC(C)C)C(=O)C(C)(C)CO2.
What is the InChIKey of N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2-ethoxybenzamide?
The InChIKey is SKTLIYAAGPVAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-6-29-20-10-8-7-9-18(20)22(27)25-17-11-12-21-19(13-17)26(14-16(2)3)23(28)24(4,5)15-30-21/h7-13,16H,6,14-15H2,1-5H3,(H,25,27).
What are the key properties of N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2-ethoxybenzamide?
N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2-ethoxybenzamide has a molecular weight of 410.51 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2-ethoxybenzamide is sourced from PubChem (CID 40887632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).