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

C28H30N2O3 — CID 50832826

IUPACN-(4-methylphenyl)-N-[[4-(3-phenylpropanoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]acetamide
SMILESCC(=O)N(Cc1ccc2c(c1)CN(C(=O)CCc1ccccc1)CCO2)c1ccc(C)cc1
InChIInChI=1S/C28H30N2O3/c1-21-8-12-26(13-9-21)30(22(2)31)19-24-10-14-27-25(18-24)20-29(16-17-33-27)28(32)15-11-23-6-4-3-5-7-23/h3-10,12-14,18H,11,15-17,19-20H2,1-2H3
InChIKeyYBFUCHLAZIOBDL-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.90
Rot. Bonds6

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

N-(4-methylphenyl)-N-[[4-(3-phenylpropanoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]acetamide (PubChem CID 50832826) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is N-(4-methylphenyl)-N-[[4-(3-phenylpropanoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]acetamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-N-[[4-(3-phenylpropanoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]acetamide
PubChem CID50832826
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC NameN-(4-methylphenyl)-N-[[4-(3-phenylpropanoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]acetamide
SMILESCC(=O)N(Cc1ccc2c(c1)CN(C(=O)CCc1ccccc1)CCO2)c1ccc(C)cc1
InChIInChI=1S/C28H30N2O3/c1-21-8-12-26(13-9-21)30(22(2)31)19-24-10-14-27-25(18-24)20-29(16-17-33-27)28(32)15-11-23-6-4-3-5-7-23/h3-10,12-14,18H,11,15-17,19-20H2,1-2H3
InChIKeyYBFUCHLAZIOBDL-UHFFFAOYSA-N
XLogP4.90
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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-methoxyphenoxy)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(4-methylphenyl)acetamide
CID 20975037
N-(4-methylphenyl)-N-[(4-methylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]acetamide
CID 50833023
N-[[4-[2-(4-methylphenyl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-phenylcyclopropanecarboxamide
CID 50832839
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
N-[[4-[2-(dimethylamino)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(2-phenylethyl)acetamide
CID 90383637
N-[[4-(2-methoxyacetyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-methyl-N-(4-methylphenyl)propanamide
CID 50832902
N-(4-methylphenyl)-N-[[4-(3-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]acetamide
CID 50832955
N-methyl-N-[[4-(2-phenylacetyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]acetamide
CID 90383719
N-[[4-[2-(methylamino)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(2-phenylethyl)acetamide
CID 90383724
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

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-N-[[4-(3-phenylpropanoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]acetamide?
The IUPAC name of N-(4-methylphenyl)-N-[[4-(3-phenylpropanoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]acetamide (CID 50832826) is N-(4-methylphenyl)-N-[[4-(3-phenylpropanoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]acetamide.
What is the SMILES notation for N-(4-methylphenyl)-N-[[4-(3-phenylpropanoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]acetamide?
The canonical SMILES for N-(4-methylphenyl)-N-[[4-(3-phenylpropanoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]acetamide is CC(=O)N(Cc1ccc2c(c1)CN(C(=O)CCc1ccccc1)CCO2)c1ccc(C)cc1.
What is the InChIKey of N-(4-methylphenyl)-N-[[4-(3-phenylpropanoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]acetamide?
The InChIKey is YBFUCHLAZIOBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-21-8-12-26(13-9-21)30(22(2)31)19-24-10-14-27-25(18-24)20-29(16-17-33-27)28(32)15-11-23-6-4-3-5-7-23/h3-10,12-14,18H,11,15-17,19-20H2,1-2H3.
What are the key properties of N-(4-methylphenyl)-N-[[4-(3-phenylpropanoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]acetamide?
N-(4-methylphenyl)-N-[[4-(3-phenylpropanoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]acetamide has a molecular weight of 442.56 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-N-[[4-(3-phenylpropanoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]acetamide is sourced from PubChem (CID 50832826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).