5-ethyl-1-(2-hydroxypropyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one

C15H22N2O2 — CID 70656620

IUPAC5-ethyl-1-(2-hydroxypropyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one
SMILESCCN1Cc2ccccc2N(CC(C)O)CCC1=O
InChIInChI=1S/C15H22N2O2/c1-3-16-11-13-6-4-5-7-14(13)17(10-12(2)18)9-8-15(16)19/h4-7,12,18H,3,8-11H2,1-2H3
InChIKeyTVBWWTAKYQORNI-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.63
Rot. Bonds3

About 5-ethyl-1-(2-hydroxypropyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one

5-ethyl-1-(2-hydroxypropyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one (PubChem CID 70656620) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 5-ethyl-1-(2-hydroxypropyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one.

Molecular Properties

Compound Name5-ethyl-1-(2-hydroxypropyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one
PubChem CID70656620
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name5-ethyl-1-(2-hydroxypropyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one
SMILESCCN1Cc2ccccc2N(CC(C)O)CCC1=O
InChIInChI=1S/C15H22N2O2/c1-3-16-11-13-6-4-5-7-14(13)17(10-12(2)18)9-8-15(16)19/h4-7,12,18H,3,8-11H2,1-2H3
InChIKeyTVBWWTAKYQORNI-UHFFFAOYSA-N
XLogP1.63
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[1-(2-hydroxypropyl)-4-oxo-3,6-dihydro-2H-1,5-benzodiazocin-5-yl]acetate
CID 70655786
ethyl 2-[1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-oxo-3,6-dihydro-2H-1,5-benzodiazocin-5-yl]acetate
CID 67151499
1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-(2-methoxyethyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one
CID 70655995
1-[(2S)-2-hydroxypropyl]-3,4-dihydroquinolin-2-one
CID 103935304
1-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-5-(3-methylbut-2-enyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one
CID 70655775
1-(2-hydroxypropyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902910
1,3-diethyl-4H-quinazolin-2-one
CID 22323562
1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)propan-2-ol
CID 63404059
7-chloro-2-(2-hydroxypropyl)-3H-isoindol-1-one
CID 123654395
1-(2-hydroxy-2-methylpropyl)-5-methyl-3,6-dihydro-2H-1,5-benzodiazocin-4-one
CID 70655718
5-ethyl-1,2,3,6-tetrahydro-1,5-benzodiazocin-4-one
CID 134786768
1-(2,3-dihydroindol-1-yl)-3-(propan-2-ylamino)propan-2-ol
CID 43165785

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-(2-hydroxypropyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
The IUPAC name of 5-ethyl-1-(2-hydroxypropyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one (CID 70656620) is 5-ethyl-1-(2-hydroxypropyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one.
What is the SMILES notation for 5-ethyl-1-(2-hydroxypropyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
The canonical SMILES for 5-ethyl-1-(2-hydroxypropyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one is CCN1Cc2ccccc2N(CC(C)O)CCC1=O.
What is the InChIKey of 5-ethyl-1-(2-hydroxypropyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
The InChIKey is TVBWWTAKYQORNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-3-16-11-13-6-4-5-7-14(13)17(10-12(2)18)9-8-15(16)19/h4-7,12,18H,3,8-11H2,1-2H3.
What are the key properties of 5-ethyl-1-(2-hydroxypropyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
5-ethyl-1-(2-hydroxypropyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one has a molecular weight of 262.35 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-(2-hydroxypropyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one is sourced from PubChem (CID 70656620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).