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

C23H29N3O3 — CID 90383724

IUPACN-[[4-[2-(methylamino)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(2-phenylethyl)acetamide
SMILESCNCC(=O)N1CCOc2ccc(CN(CCc3ccccc3)C(C)=O)cc2C1
InChIInChI=1S/C23H29N3O3/c1-18(27)25(11-10-19-6-4-3-5-7-19)16-20-8-9-22-21(14-20)17-26(12-13-29-22)23(28)15-24-2/h3-9,14,24H,10-13,15-17H2,1-2H3
InChIKeyXIKKVMJBTNXQJC-UHFFFAOYSA-N
MW395.50 g/mol
LogP2.22
Rot. Bonds7

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

N-[[4-[2-(methylamino)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(2-phenylethyl)acetamide (PubChem CID 90383724) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is N-[[4-[2-(methylamino)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound NameN-[[4-[2-(methylamino)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(2-phenylethyl)acetamide
PubChem CID90383724
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC NameN-[[4-[2-(methylamino)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(2-phenylethyl)acetamide
SMILESCNCC(=O)N1CCOc2ccc(CN(CCc3ccccc3)C(C)=O)cc2C1
InChIInChI=1S/C23H29N3O3/c1-18(27)25(11-10-19-6-4-3-5-7-19)16-20-8-9-22-21(14-20)17-26(12-13-29-22)23(28)15-24-2/h3-9,14,24H,10-13,15-17H2,1-2H3
InChIKeyXIKKVMJBTNXQJC-UHFFFAOYSA-N
XLogP2.22
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-[2-(dimethylamino)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(2-phenylethyl)acetamide
CID 90383637
N-methyl-N-[[4-(2-phenylacetyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]acetamide
CID 90383719
N-(4-methylphenyl)-N-[[4-(3-phenylpropanoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]acetamide
CID 50832826
1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylamino)ethanone
CID 122238839
2-methyl-N-(4-methylphenyl)-N-[[4-(3-phenylpropanoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]propanamide
CID 50832869
N-[(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]-N-methylacetamide
CID 90383735
N-[[4-(2-chlorobenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 50832967
N-methyl-N-[(4-phenylsulfanyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]acetamide
CID 144692524
N-[[4-[2-(4-methylphenyl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-phenylcyclopropanecarboxamide
CID 50832839
1-[7-[(4-acetylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-(4-chlorophenyl)butan-1-one
CID 26343811
7-[[acetyl(methyl)amino]methyl]-N-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 90383615
3-(furan-2-yl)-1-[7-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-phenylpropan-1-one
CID 45197720

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(methylamino)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(2-phenylethyl)acetamide?
The IUPAC name of N-[[4-[2-(methylamino)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(2-phenylethyl)acetamide (CID 90383724) is N-[[4-[2-(methylamino)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for N-[[4-[2-(methylamino)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for N-[[4-[2-(methylamino)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(2-phenylethyl)acetamide is CNCC(=O)N1CCOc2ccc(CN(CCc3ccccc3)C(C)=O)cc2C1.
What is the InChIKey of N-[[4-[2-(methylamino)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(2-phenylethyl)acetamide?
The InChIKey is XIKKVMJBTNXQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-18(27)25(11-10-19-6-4-3-5-7-19)16-20-8-9-22-21(14-20)17-26(12-13-29-22)23(28)15-24-2/h3-9,14,24H,10-13,15-17H2,1-2H3.
What are the key properties of N-[[4-[2-(methylamino)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(2-phenylethyl)acetamide?
N-[[4-[2-(methylamino)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(2-phenylethyl)acetamide has a molecular weight of 395.50 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(methylamino)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 90383724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).