3-(2-ethoxyethylamino)-9-phenyl-1H-2-benzoxepin-5-one

C20H21NO3 — CID 164540046

IUPAC3-(2-ethoxyethylamino)-9-phenyl-1H-2-benzoxepin-5-one
SMILESCCOCCNC1=CC(=O)c2cccc(-c3ccccc3)c2CO1
InChIInChI=1S/C20H21NO3/c1-2-23-12-11-21-20-13-19(22)17-10-6-9-16(18(17)14-24-20)15-7-4-3-5-8-15/h3-10,13,21H,2,11-12,14H2,1H3
InChIKeyBBQHBMUGOWSQPU-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.53
Rot. Bonds6

About 3-(2-ethoxyethylamino)-9-phenyl-1H-2-benzoxepin-5-one

3-(2-ethoxyethylamino)-9-phenyl-1H-2-benzoxepin-5-one (PubChem CID 164540046) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 3-(2-ethoxyethylamino)-9-phenyl-1H-2-benzoxepin-5-one.

Molecular Properties

Compound Name3-(2-ethoxyethylamino)-9-phenyl-1H-2-benzoxepin-5-one
PubChem CID164540046
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name3-(2-ethoxyethylamino)-9-phenyl-1H-2-benzoxepin-5-one
SMILESCCOCCNC1=CC(=O)c2cccc(-c3ccccc3)c2CO1
InChIInChI=1S/C20H21NO3/c1-2-23-12-11-21-20-13-19(22)17-10-6-9-16(18(17)14-24-20)15-7-4-3-5-8-15/h3-10,13,21H,2,11-12,14H2,1H3
InChIKeyBBQHBMUGOWSQPU-UHFFFAOYSA-N
XLogP3.53
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(Dimethylamino)ethyl 2-(2-phenylethyl)benzoate--hydrogen chloride (1/1)
CID 26542
5H-Dibenzo(a,c)cyclohepten-5-one, 7-(2-(diethylamino)ethoxy)-, hydrochloride
CID 24837497
1-[3-[4-fluoro-2-[[(3S)-pyrrolidin-3-yl]oxymethyl]phenyl]phenyl]ethanone
CID 68927716
1-[3-[4-Fluoro-2-(pyrrolidin-3-yloxymethyl)phenyl]phenyl]ethanone
CID 68927718
10-[2-(Diethylamino)ethoxy]tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,9,11,13-heptaen-8-one
CID 24837498
butyl 3-[5-(1H-inden-1-yl)-2-(methylamino)-4-oxofuran-3-yl]benzoate
CID 20247680
Methyl 2-methyl-5-[2-(methylamino)-4-oxo-5-phenylfuran-3-yl]benzoate
CID 20247717
2-(2-Methoxyethylamino)-8-phenylchromen-4-one
CID 20871511
2-[3-(6-Morpholin-4-yl-4-oxopyran-2-yl)phenyl]benzaldehyde
CID 21106416
benzyl N-[2-[4-(3,5-diacetyl-4-methylphenyl)-4-oxobutoxy]ethyl]carbamate
CID 57572476
1-[2-[2-[[(3S)-pyrrolidin-3-yl]oxymethyl]phenyl]phenyl]ethanone
CID 68925632
1-[2-[2-(Pyrrolidin-3-yloxymethyl)phenyl]phenyl]ethanone
CID 68925638

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyethylamino)-9-phenyl-1H-2-benzoxepin-5-one?
The IUPAC name of 3-(2-ethoxyethylamino)-9-phenyl-1H-2-benzoxepin-5-one (CID 164540046) is 3-(2-ethoxyethylamino)-9-phenyl-1H-2-benzoxepin-5-one.
What is the SMILES notation for 3-(2-ethoxyethylamino)-9-phenyl-1H-2-benzoxepin-5-one?
The canonical SMILES for 3-(2-ethoxyethylamino)-9-phenyl-1H-2-benzoxepin-5-one is CCOCCNC1=CC(=O)c2cccc(-c3ccccc3)c2CO1.
What is the InChIKey of 3-(2-ethoxyethylamino)-9-phenyl-1H-2-benzoxepin-5-one?
The InChIKey is BBQHBMUGOWSQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-2-23-12-11-21-20-13-19(22)17-10-6-9-16(18(17)14-24-20)15-7-4-3-5-8-15/h3-10,13,21H,2,11-12,14H2,1H3.
What are the key properties of 3-(2-ethoxyethylamino)-9-phenyl-1H-2-benzoxepin-5-one?
3-(2-ethoxyethylamino)-9-phenyl-1H-2-benzoxepin-5-one has a molecular weight of 323.39 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyethylamino)-9-phenyl-1H-2-benzoxepin-5-one is sourced from PubChem (CID 164540046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).