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

C30H34N2O4 — CID 20975038

IUPACN-[[4-[2-(4-methoxyphenyl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-methyl-N-(4-methylphenyl)propanamide
SMILESCOc1ccc(CC(=O)N2CCOc3ccc(CN(C(=O)C(C)C)c4ccc(C)cc4)cc3C2)cc1
InChIInChI=1S/C30H34N2O4/c1-21(2)30(34)32(26-10-5-22(3)6-11-26)19-24-9-14-28-25(17-24)20-31(15-16-36-28)29(33)18-23-7-12-27(35-4)13-8-23/h5-14,17,21H,15-16,18-20H2,1-4H3
InChIKeyVZYMOHBEMDGQTE-UHFFFAOYSA-N
MW486.61 g/mol
LogP5.16
Rot. Bonds7

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

N-[[4-[2-(4-methoxyphenyl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-methyl-N-(4-methylphenyl)propanamide (PubChem CID 20975038) has the molecular formula C30H34N2O4 and a molecular weight of 486.61 g/mol. Its IUPAC name is N-[[4-[2-(4-methoxyphenyl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-methyl-N-(4-methylphenyl)propanamide.

Molecular Properties

Compound NameN-[[4-[2-(4-methoxyphenyl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-methyl-N-(4-methylphenyl)propanamide
PubChem CID20975038
Molecular FormulaC30H34N2O4
Molecular Weight486.61 g/mol
Exact Mass486.25
IUPAC NameN-[[4-[2-(4-methoxyphenyl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-methyl-N-(4-methylphenyl)propanamide
SMILESCOc1ccc(CC(=O)N2CCOc3ccc(CN(C(=O)C(C)C)c4ccc(C)cc4)cc3C2)cc1
InChIInChI=1S/C30H34N2O4/c1-21(2)30(34)32(26-10-5-22(3)6-11-26)19-24-9-14-28-25(17-24)20-31(15-16-36-28)29(33)18-23-7-12-27(35-4)13-8-23/h5-14,17,21H,15-16,18-20H2,1-4H3
InChIKeyVZYMOHBEMDGQTE-UHFFFAOYSA-N
XLogP5.16
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.61
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(2-methoxyacetyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-methyl-N-(4-methylphenyl)propanamide
CID 50832902
2-methyl-N-(4-methylphenyl)-N-[[4-(2-thiophen-2-ylacetyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]propanamide
CID 20975041
2-methyl-N-[[4-(4-methylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(4-methylphenyl)propanamide
CID 50833051
N-[[4-[2-(4-methoxyphenoxy)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(4-methylphenyl)acetamide
CID 20975037
2-methyl-N-(4-methylphenyl)-N-[[4-(3-phenylpropanoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]propanamide
CID 50832869
N-[[4-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-methyl-N-(4-methylphenyl)propanamide
CID 50832990
N-tert-butyl-7-[[4-methyl-N-(2-methylpropanoyl)anilino]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 50833021
1-[7-(methoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(4-methoxyphenyl)ethanone
CID 90383727
N-(2,4-dimethylphenyl)-7-[[4-methyl-N-(2-methylpropanoyl)anilino]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 46390208
N-[[4-[2-(4-methylphenyl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-phenylcyclopropanecarboxamide
CID 50832839
N-(6-fluorocyclohexa-1,5-dien-1-yl)-7-[[4-methyl-N-(2-methylpropanoyl)anilino]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 123662069
1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(4-methoxyphenyl)ethanone
CID 50840918

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(4-methoxyphenyl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-methyl-N-(4-methylphenyl)propanamide?
The IUPAC name of N-[[4-[2-(4-methoxyphenyl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-methyl-N-(4-methylphenyl)propanamide (CID 20975038) is N-[[4-[2-(4-methoxyphenyl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-methyl-N-(4-methylphenyl)propanamide.
What is the SMILES notation for N-[[4-[2-(4-methoxyphenyl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-methyl-N-(4-methylphenyl)propanamide?
The canonical SMILES for N-[[4-[2-(4-methoxyphenyl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-methyl-N-(4-methylphenyl)propanamide is COc1ccc(CC(=O)N2CCOc3ccc(CN(C(=O)C(C)C)c4ccc(C)cc4)cc3C2)cc1.
What is the InChIKey of N-[[4-[2-(4-methoxyphenyl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-methyl-N-(4-methylphenyl)propanamide?
The InChIKey is VZYMOHBEMDGQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O4/c1-21(2)30(34)32(26-10-5-22(3)6-11-26)19-24-9-14-28-25(17-24)20-31(15-16-36-28)29(33)18-23-7-12-27(35-4)13-8-23/h5-14,17,21H,15-16,18-20H2,1-4H3.
What are the key properties of N-[[4-[2-(4-methoxyphenyl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-methyl-N-(4-methylphenyl)propanamide?
N-[[4-[2-(4-methoxyphenyl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-methyl-N-(4-methylphenyl)propanamide has a molecular weight of 486.61 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(4-methoxyphenyl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-methyl-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 20975038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).