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

C24H31N3O3 — CID 90383637

IUPACN-[[4-[2-(dimethylamino)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(2-phenylethyl)acetamide
SMILESCC(=O)N(CCc1ccccc1)Cc1ccc2c(c1)CN(C(=O)CN(C)C)CCO2
InChIInChI=1S/C24H31N3O3/c1-19(28)26(12-11-20-7-5-4-6-8-20)16-21-9-10-23-22(15-21)17-27(13-14-30-23)24(29)18-25(2)3/h4-10,15H,11-14,16-18H2,1-3H3
InChIKeyUEQLYYFIMVCGHK-UHFFFAOYSA-N
MW409.53 g/mol
LogP2.56
Rot. Bonds7

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

N-[[4-[2-(dimethylamino)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(2-phenylethyl)acetamide (PubChem CID 90383637) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is N-[[4-[2-(dimethylamino)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound NameN-[[4-[2-(dimethylamino)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(2-phenylethyl)acetamide
PubChem CID90383637
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC NameN-[[4-[2-(dimethylamino)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(2-phenylethyl)acetamide
SMILESCC(=O)N(CCc1ccccc1)Cc1ccc2c(c1)CN(C(=O)CN(C)C)CCO2
InChIInChI=1S/C24H31N3O3/c1-19(28)26(12-11-20-7-5-4-6-8-20)16-21-9-10-23-22(15-21)17-27(13-14-30-23)24(29)18-25(2)3/h4-10,15H,11-14,16-18H2,1-3H3
InChIKeyUEQLYYFIMVCGHK-UHFFFAOYSA-N
XLogP2.56
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-[2-(methylamino)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(2-phenylethyl)acetamide
CID 90383724
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
N-[(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]-N-methylacetamide
CID 90383735
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-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-(2-morpholin-4-yl-2-oxoethyl)-N-(3-phenylpropyl)acetamide
CID 113165782
N-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-N-(2-phenylethyl)acetamide
CID 113164001
N-[[4-[2-(4-methylphenyl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-phenylcyclopropanecarboxamide
CID 50832839
N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-(3-phenylpropyl)acetamide
CID 113165787
2-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-1-(4-methylpiperidin-1-yl)ethanone
CID 171323939

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(dimethylamino)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(2-phenylethyl)acetamide?
The IUPAC name of N-[[4-[2-(dimethylamino)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(2-phenylethyl)acetamide (CID 90383637) is N-[[4-[2-(dimethylamino)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for N-[[4-[2-(dimethylamino)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for N-[[4-[2-(dimethylamino)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(2-phenylethyl)acetamide is CC(=O)N(CCc1ccccc1)Cc1ccc2c(c1)CN(C(=O)CN(C)C)CCO2.
What is the InChIKey of N-[[4-[2-(dimethylamino)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(2-phenylethyl)acetamide?
The InChIKey is UEQLYYFIMVCGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-19(28)26(12-11-20-7-5-4-6-8-20)16-21-9-10-23-22(15-21)17-27(13-14-30-23)24(29)18-25(2)3/h4-10,15H,11-14,16-18H2,1-3H3.
What are the key properties of N-[[4-[2-(dimethylamino)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(2-phenylethyl)acetamide?
N-[[4-[2-(dimethylamino)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(2-phenylethyl)acetamide has a molecular weight of 409.53 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(dimethylamino)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 90383637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).