ethyl 2-[1-(2-hydroxypropyl)-4-oxo-3,6-dihydro-2H-1,5-benzodiazocin-5-yl]acetate

C17H24N2O4 — CID 70655786

IUPACethyl 2-[1-(2-hydroxypropyl)-4-oxo-3,6-dihydro-2H-1,5-benzodiazocin-5-yl]acetate
SMILESCCOC(=O)CN1Cc2ccccc2N(CC(C)O)CCC1=O
InChIInChI=1S/C17H24N2O4/c1-3-23-17(22)12-19-11-14-6-4-5-7-15(14)18(10-13(2)20)9-8-16(19)21/h4-7,13,20H,3,8-12H2,1-2H3
InChIKeyADOFYRMWCUDYHI-UHFFFAOYSA-N
MW320.39 g/mol
LogP1.17
Rot. Bonds5

About ethyl 2-[1-(2-hydroxypropyl)-4-oxo-3,6-dihydro-2H-1,5-benzodiazocin-5-yl]acetate

ethyl 2-[1-(2-hydroxypropyl)-4-oxo-3,6-dihydro-2H-1,5-benzodiazocin-5-yl]acetate (PubChem CID 70655786) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is ethyl 2-[1-(2-hydroxypropyl)-4-oxo-3,6-dihydro-2H-1,5-benzodiazocin-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-(2-hydroxypropyl)-4-oxo-3,6-dihydro-2H-1,5-benzodiazocin-5-yl]acetate
PubChem CID70655786
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Nameethyl 2-[1-(2-hydroxypropyl)-4-oxo-3,6-dihydro-2H-1,5-benzodiazocin-5-yl]acetate
SMILESCCOC(=O)CN1Cc2ccccc2N(CC(C)O)CCC1=O
InChIInChI=1S/C17H24N2O4/c1-3-23-17(22)12-19-11-14-6-4-5-7-15(14)18(10-13(2)20)9-8-16(19)21/h4-7,13,20H,3,8-12H2,1-2H3
InChIKeyADOFYRMWCUDYHI-UHFFFAOYSA-N
XLogP1.17
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-ethyl-1-(2-hydroxypropyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one
CID 70656620
ethyl 2-[1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-oxo-3,6-dihydro-2H-1,5-benzodiazocin-5-yl]acetate
CID 67151499
ethyl 2-[1-(4-hydroxybenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate
CID 58984636
ethyl 2-[3-oxo-1-(4-pyrrolidin-1-ylbenzoyl)-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate
CID 91381064
ethyl 2-(7-oxo-4-phenyl-1,4-diazepan-1-yl)acetate
CID 22008730
ethyl 3-hydroxy-4-(2-oxo-3,4-dihydroquinolin-1-yl)butanoate
CID 82778791
ethyl 2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate
CID 11518167
1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-(2-methoxyethyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one
CID 70655995
ethyl 2-(6-amino-3,4-dihydro-2H-quinolin-1-yl)acetate
CID 60735402
ethyl 2-(4-benzylsulfonyl-7-oxo-1,4-diazepan-1-yl)acetate
CID 22008726
ethyl 4-oxo-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pentanoate
CID 103484512
1-[(2S)-2-hydroxypropyl]-3,4-dihydroquinolin-2-one
CID 103935304

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(2-hydroxypropyl)-4-oxo-3,6-dihydro-2H-1,5-benzodiazocin-5-yl]acetate?
The IUPAC name of ethyl 2-[1-(2-hydroxypropyl)-4-oxo-3,6-dihydro-2H-1,5-benzodiazocin-5-yl]acetate (CID 70655786) is ethyl 2-[1-(2-hydroxypropyl)-4-oxo-3,6-dihydro-2H-1,5-benzodiazocin-5-yl]acetate.
What is the SMILES notation for ethyl 2-[1-(2-hydroxypropyl)-4-oxo-3,6-dihydro-2H-1,5-benzodiazocin-5-yl]acetate?
The canonical SMILES for ethyl 2-[1-(2-hydroxypropyl)-4-oxo-3,6-dihydro-2H-1,5-benzodiazocin-5-yl]acetate is CCOC(=O)CN1Cc2ccccc2N(CC(C)O)CCC1=O.
What is the InChIKey of ethyl 2-[1-(2-hydroxypropyl)-4-oxo-3,6-dihydro-2H-1,5-benzodiazocin-5-yl]acetate?
The InChIKey is ADOFYRMWCUDYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-3-23-17(22)12-19-11-14-6-4-5-7-15(14)18(10-13(2)20)9-8-16(19)21/h4-7,13,20H,3,8-12H2,1-2H3.
What are the key properties of ethyl 2-[1-(2-hydroxypropyl)-4-oxo-3,6-dihydro-2H-1,5-benzodiazocin-5-yl]acetate?
ethyl 2-[1-(2-hydroxypropyl)-4-oxo-3,6-dihydro-2H-1,5-benzodiazocin-5-yl]acetate has a molecular weight of 320.39 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(2-hydroxypropyl)-4-oxo-3,6-dihydro-2H-1,5-benzodiazocin-5-yl]acetate is sourced from PubChem (CID 70655786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).