N-[[4-[2-(4-methoxyphenoxy)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(4-methylphenyl)acetamide

C28H30N2O5 — CID 20975037

IUPACN-[[4-[2-(4-methoxyphenoxy)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(4-methylphenyl)acetamide
SMILESCOc1ccc(OCC(=O)N2CCOc3ccc(CN(C(C)=O)c4ccc(C)cc4)cc3C2)cc1
InChIInChI=1S/C28H30N2O5/c1-20-4-7-24(8-5-20)30(21(2)31)17-22-6-13-27-23(16-22)18-29(14-15-34-27)28(32)19-35-26-11-9-25(33-3)10-12-26/h4-13,16H,14-15,17-19H2,1-3H3
InChIKeyCYZLWDSZFZOGIF-UHFFFAOYSA-N
MW474.56 g/mol
LogP4.36
Rot. Bonds7

About N-[[4-[2-(4-methoxyphenoxy)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(4-methylphenyl)acetamide

N-[[4-[2-(4-methoxyphenoxy)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(4-methylphenyl)acetamide (PubChem CID 20975037) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is N-[[4-[2-(4-methoxyphenoxy)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound NameN-[[4-[2-(4-methoxyphenoxy)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(4-methylphenyl)acetamide
PubChem CID20975037
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC NameN-[[4-[2-(4-methoxyphenoxy)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(4-methylphenyl)acetamide
SMILESCOc1ccc(OCC(=O)N2CCOc3ccc(CN(C(C)=O)c4ccc(C)cc4)cc3C2)cc1
InChIInChI=1S/C28H30N2O5/c1-20-4-7-24(8-5-20)30(21(2)31)17-22-6-13-27-23(16-22)18-29(14-15-34-27)28(32)19-35-26-11-9-25(33-3)10-12-26/h4-13,16H,14-15,17-19H2,1-3H3
InChIKeyCYZLWDSZFZOGIF-UHFFFAOYSA-N
XLogP4.36
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-[2-(4-methoxyphenyl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-methyl-N-(4-methylphenyl)propanamide
CID 20975038
N-(4-methylphenyl)-N-[[4-(3-phenylpropanoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]acetamide
CID 50832826
N-[[4-(2-methoxyacetyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-methyl-N-(4-methylphenyl)propanamide
CID 50832902
2-(4-methoxyphenoxy)-1-[7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 50837905
N-(4-methylphenyl)-N-[(4-methylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]acetamide
CID 50833023
7-[(N-acetyl-4-methylanilino)methyl]-N-(5-chloro-2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 20975050
N-[[4-(6-fluorocyclohexa-2,4-diene-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(4-methylphenyl)acetamide
CID 123656963
2-(4-methylphenoxy)-1-[7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 29256748
1-[7-(methoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(4-methoxyphenyl)ethanone
CID 90383727
N-(4-methylphenyl)-N-[[4-(3-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]acetamide
CID 50832955
2-(4-acetylphenoxy)-1-[7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 28634970
2-methyl-N-[[4-(4-methylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(4-methylphenyl)propanamide
CID 50833051

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(4-methoxyphenoxy)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(4-methylphenyl)acetamide?
The IUPAC name of N-[[4-[2-(4-methoxyphenoxy)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(4-methylphenyl)acetamide (CID 20975037) is N-[[4-[2-(4-methoxyphenoxy)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for N-[[4-[2-(4-methoxyphenoxy)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for N-[[4-[2-(4-methoxyphenoxy)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(4-methylphenyl)acetamide is COc1ccc(OCC(=O)N2CCOc3ccc(CN(C(C)=O)c4ccc(C)cc4)cc3C2)cc1.
What is the InChIKey of N-[[4-[2-(4-methoxyphenoxy)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(4-methylphenyl)acetamide?
The InChIKey is CYZLWDSZFZOGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O5/c1-20-4-7-24(8-5-20)30(21(2)31)17-22-6-13-27-23(16-22)18-29(14-15-34-27)28(32)19-35-26-11-9-25(33-3)10-12-26/h4-13,16H,14-15,17-19H2,1-3H3.
What are the key properties of N-[[4-[2-(4-methoxyphenoxy)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(4-methylphenyl)acetamide?
N-[[4-[2-(4-methoxyphenoxy)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(4-methylphenyl)acetamide has a molecular weight of 474.56 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(4-methoxyphenoxy)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 20975037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).