1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-(2-methoxyethyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one

C23H30N2O5 — CID 70655995

IUPAC1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-(2-methoxyethyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one
SMILESCOCCN1Cc2ccccc2N(CC(O)COc2ccc(OC)cc2)CCC1=O
InChIInChI=1S/C23H30N2O5/c1-28-14-13-25-15-18-5-3-4-6-22(18)24(12-11-23(25)27)16-19(26)17-30-21-9-7-20(29-2)8-10-21/h3-10,19,26H,11-17H2,1-2H3
InChIKeyMZJXCUCMUQJVNJ-UHFFFAOYSA-N
MW414.50 g/mol
LogP2.32
Rot. Bonds9

About 1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-(2-methoxyethyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one

1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-(2-methoxyethyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one (PubChem CID 70655995) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is 1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-(2-methoxyethyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one.

Molecular Properties

Compound Name1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-(2-methoxyethyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one
PubChem CID70655995
Molecular FormulaC23H30N2O5
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC Name1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-(2-methoxyethyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one
SMILESCOCCN1Cc2ccccc2N(CC(O)COc2ccc(OC)cc2)CCC1=O
InChIInChI=1S/C23H30N2O5/c1-28-14-13-25-15-18-5-3-4-6-22(18)24(12-11-23(25)27)16-19(26)17-30-21-9-7-20(29-2)8-10-21/h3-10,19,26H,11-17H2,1-2H3
InChIKeyMZJXCUCMUQJVNJ-UHFFFAOYSA-N
XLogP2.32
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-oxo-3,6-dihydro-2H-1,5-benzodiazocin-5-yl]acetate
CID 67151499
5-cyclopentyl-1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3,6-dihydro-2H-1,5-benzodiazocin-4-one
CID 134787075
1-(2,3-dihydroindol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol
CID 3350158
1-(2,3-dihydroindol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol;hydrochloride
CID 138959492
1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-[(E)-3-phenylprop-2-enyl]-2,3,6,7-tetrahydro-1,5-benzodiazonin-4-one
CID 134787018
8-fluoro-1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-prop-2-enyl-3,6-dihydro-2H-1,5-benzodiazocin-4-one
CID 134786761
1-(2,3-dihydroindol-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 138959489
(2S)-1-(2,3-dihydroindol-1-yl)-3-[4-[4-[(2S)-3-(2,3-dihydroindol-1-yl)-2-hydroxypropoxy]phenyl]sulfonylphenoxy]propan-2-ol
CID 100822983
1-(2,3-dihydroindol-1-yl)-3-naphthalen-2-yloxypropan-2-ol
CID 19133022
4-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-8-(2-methoxyethyl)-6,9-dihydro-5H-thieno[3,2-b][1,5]diazocin-7-one
CID 134786635
5-cyclopropyl-1-[(2S)-3-(3-fluorophenoxy)-2-hydroxypropyl]-8-methoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one
CID 52939504
5-ethyl-1-(2-hydroxypropyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one
CID 70656620

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-(2-methoxyethyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
The IUPAC name of 1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-(2-methoxyethyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one (CID 70655995) is 1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-(2-methoxyethyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one.
What is the SMILES notation for 1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-(2-methoxyethyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
The canonical SMILES for 1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-(2-methoxyethyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one is COCCN1Cc2ccccc2N(CC(O)COc2ccc(OC)cc2)CCC1=O.
What is the InChIKey of 1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-(2-methoxyethyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
The InChIKey is MZJXCUCMUQJVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5/c1-28-14-13-25-15-18-5-3-4-6-22(18)24(12-11-23(25)27)16-19(26)17-30-21-9-7-20(29-2)8-10-21/h3-10,19,26H,11-17H2,1-2H3.
What are the key properties of 1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-(2-methoxyethyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-(2-methoxyethyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one has a molecular weight of 414.50 g/mol, XLogP of 2.32, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-(2-methoxyethyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one is sourced from PubChem (CID 70655995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).