N-ethyl-2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(oxolan-2-ylmethyl)acetamide

C25H32N2O4 — CID 45168123

IUPACN-ethyl-2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCCN(CC1CCCO1)C(=O)CN1Cc2ccccc2OC(c2ccccc2OC)C1
InChIInChI=1S/C25H32N2O4/c1-3-27(16-20-10-8-14-30-20)25(28)18-26-15-19-9-4-6-12-22(19)31-24(17-26)21-11-5-7-13-23(21)29-2/h4-7,9,11-13,20,24H,3,8,10,14-18H2,1-2H3
InChIKeyULUAOAVCPODDNL-UHFFFAOYSA-N
MW424.54 g/mol
LogP3.66
Rot. Bonds7

About N-ethyl-2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(oxolan-2-ylmethyl)acetamide

N-ethyl-2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 45168123) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is N-ethyl-2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-ethyl-2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID45168123
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC NameN-ethyl-2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCCN(CC1CCCO1)C(=O)CN1Cc2ccccc2OC(c2ccccc2OC)C1
InChIInChI=1S/C25H32N2O4/c1-3-27(16-20-10-8-14-30-20)25(28)18-26-15-19-9-4-6-12-22(19)31-24(17-26)21-11-5-7-13-23(21)29-2/h4-7,9,11-13,20,24H,3,8,10,14-18H2,1-2H3
InChIKeyULUAOAVCPODDNL-UHFFFAOYSA-N
XLogP3.66
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(2-propan-2-yloxyethyl)acetamide
CID 45248784
N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-4-morpholin-4-ylbenzamide
CID 45188745
N-ethyl-2-(4-methyl-1-oxophthalazin-2-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 51091584
N-[(2-methoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 52519504
N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
CID 45174386
N-[2-(dimethylamino)ethyl]-2-(2-methoxyphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 95158383
2-chloro-N-ethyl-N-(oxolan-2-ylmethyl)-2-phenylacetamide
CID 61435349
N-ethyl-N-(oxolan-2-ylmethyl)-2-pyrazolo[1,5-a]pyridin-3-ylacetamide
CID 166239856
N-[(3,4-dimethoxyphenyl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 3224942
(2R)-2-(2-methoxyphenyl)-4-[(1-methylbenzimidazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 29212232
N-ethyl-3-hydroxy-4-methoxy-N-(oxolan-2-ylmethyl)benzamide
CID 79600203
1-ethyl-3-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 95968273

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of N-ethyl-2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(oxolan-2-ylmethyl)acetamide (CID 45168123) is N-ethyl-2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for N-ethyl-2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for N-ethyl-2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(oxolan-2-ylmethyl)acetamide is CCN(CC1CCCO1)C(=O)CN1Cc2ccccc2OC(c2ccccc2OC)C1.
What is the InChIKey of N-ethyl-2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is ULUAOAVCPODDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-3-27(16-20-10-8-14-30-20)25(28)18-26-15-19-9-4-6-12-22(19)31-24(17-26)21-11-5-7-13-23(21)29-2/h4-7,9,11-13,20,24H,3,8,10,14-18H2,1-2H3.
What are the key properties of N-ethyl-2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(oxolan-2-ylmethyl)acetamide?
N-ethyl-2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 424.54 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 45168123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).