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

C29H32N2O3 — CID 50833051

IUPAC2-methyl-N-[[4-(4-methylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(4-methylphenyl)propanamide
SMILESCc1ccc(C(=O)N2CCOc3ccc(CN(C(=O)C(C)C)c4ccc(C)cc4)cc3C2)cc1
InChIInChI=1S/C29H32N2O3/c1-20(2)28(32)31(26-12-7-22(4)8-13-26)18-23-9-14-27-25(17-23)19-30(15-16-34-27)29(33)24-10-5-21(3)6-11-24/h5-14,17,20H,15-16,18-19H2,1-4H3
InChIKeyBFYQSEXWQFUZHK-UHFFFAOYSA-N
MW456.59 g/mol
LogP5.53
Rot. Bonds5

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

2-methyl-N-[[4-(4-methylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(4-methylphenyl)propanamide (PubChem CID 50833051) has the molecular formula C29H32N2O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is 2-methyl-N-[[4-(4-methylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name2-methyl-N-[[4-(4-methylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(4-methylphenyl)propanamide
PubChem CID50833051
Molecular FormulaC29H32N2O3
Molecular Weight456.59 g/mol
Exact Mass456.24
IUPAC Name2-methyl-N-[[4-(4-methylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(4-methylphenyl)propanamide
SMILESCc1ccc(C(=O)N2CCOc3ccc(CN(C(=O)C(C)C)c4ccc(C)cc4)cc3C2)cc1
InChIInChI=1S/C29H32N2O3/c1-20(2)28(32)31(26-12-7-22(4)8-13-26)18-23-9-14-27-25(17-23)19-30(15-16-34-27)29(33)24-10-5-21(3)6-11-24/h5-14,17,20H,15-16,18-19H2,1-4H3
InChIKeyBFYQSEXWQFUZHK-UHFFFAOYSA-N
XLogP5.53
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-methyl-N-(4-methylphenyl)propanamide
CID 50832990
N-[[4-(2-methoxyacetyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-methyl-N-(4-methylphenyl)propanamide
CID 50832902
N-tert-butyl-7-[[4-methyl-N-(2-methylpropanoyl)anilino]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 50833021
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-methylphenyl)-N-[[4-(3-phenylpropanoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]propanamide
CID 50832869
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-(2,4-dimethylphenyl)-7-[[4-methyl-N-(2-methylpropanoyl)anilino]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 46390208
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
2-methyl-N-(4-methylphenyl)-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)propanamide;hydrochloride
CID 167311661
N-(4-methylphenyl)-N-[[4-(3-phenylpropanoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]acetamide
CID 50832826
N-[[4-(3-methylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-phenylcyclopropanecarboxamide
CID 46390197
N-(4-methylphenyl)-N-[(4-methylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]acetamide
CID 50833023

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[4-(4-methylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(4-methylphenyl)propanamide?
The IUPAC name of 2-methyl-N-[[4-(4-methylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(4-methylphenyl)propanamide (CID 50833051) is 2-methyl-N-[[4-(4-methylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(4-methylphenyl)propanamide.
What is the SMILES notation for 2-methyl-N-[[4-(4-methylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(4-methylphenyl)propanamide?
The canonical SMILES for 2-methyl-N-[[4-(4-methylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(4-methylphenyl)propanamide is Cc1ccc(C(=O)N2CCOc3ccc(CN(C(=O)C(C)C)c4ccc(C)cc4)cc3C2)cc1.
What is the InChIKey of 2-methyl-N-[[4-(4-methylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(4-methylphenyl)propanamide?
The InChIKey is BFYQSEXWQFUZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O3/c1-20(2)28(32)31(26-12-7-22(4)8-13-26)18-23-9-14-27-25(17-23)19-30(15-16-34-27)29(33)24-10-5-21(3)6-11-24/h5-14,17,20H,15-16,18-19H2,1-4H3.
What are the key properties of 2-methyl-N-[[4-(4-methylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(4-methylphenyl)propanamide?
2-methyl-N-[[4-(4-methylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(4-methylphenyl)propanamide has a molecular weight of 456.59 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[4-(4-methylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 50833051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).