1-(4-benzylpiperazin-1-yl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one

C23H29N3O2 — CID 55829561

IUPAC1-(4-benzylpiperazin-1-yl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
SMILESCC(C(=O)N1CCN(Cc2ccccc2)CC1)N1CCOc2ccccc2C1
InChIInChI=1S/C23H29N3O2/c1-19(26-15-16-28-22-10-6-5-9-21(22)18-26)23(27)25-13-11-24(12-14-25)17-20-7-3-2-4-8-20/h2-10,19H,11-18H2,1H3
InChIKeyANKLGPHVKAYATE-UHFFFAOYSA-N
MW379.50 g/mol
LogP2.61
Rot. Bonds4

About 1-(4-benzylpiperazin-1-yl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one

1-(4-benzylpiperazin-1-yl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one (PubChem CID 55829561) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
PubChem CID55829561
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name1-(4-benzylpiperazin-1-yl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
SMILESCC(C(=O)N1CCN(Cc2ccccc2)CC1)N1CCOc2ccccc2C1
InChIInChI=1S/C23H29N3O2/c1-19(26-15-16-28-22-10-6-5-9-21(22)18-26)23(27)25-13-11-24(12-14-25)17-20-7-3-2-4-8-20/h2-10,19H,11-18H2,1H3
InChIKeyANKLGPHVKAYATE-UHFFFAOYSA-N
XLogP2.61
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(4-benzylpiperazin-1-yl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one with MolForge

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Related Compounds

4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 59897847
1-(4-benzylpiperazin-1-yl)-2-phenylpropan-1-one
CID 71304914
1-(4-benzylpiperazin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 17496772
1-(4-benzylpiperazin-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propan-1-one
CID 4561887
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CID 1092017
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-phenylphenyl)propanamide
CID 55845746
2-bromo-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 107904804
3-amino-1-(4-benzylpiperazin-1-yl)-2-methylbutan-1-one;dihydrochloride
CID 120502407
1-(4-benzylpiperazin-1-yl)-2-methylpropan-1-one;methane;2-methyl-1-piperidin-1-ylpropan-1-one
CID 161283045
2-amino-1-(4-benzylpiperazin-1-yl)-3-methylpentan-1-one
CID 24704627
(4-benzylpiperazin-1-yl)-[(2S)-2,3-dihydro-1-benzofuran-2-yl]methanone
CID 9071498
(3aS,7aS)-2-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11936700

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one (CID 55829561) is 1-(4-benzylpiperazin-1-yl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one is CC(C(=O)N1CCN(Cc2ccccc2)CC1)N1CCOc2ccccc2C1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one?
The InChIKey is ANKLGPHVKAYATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-19(26-15-16-28-22-10-6-5-9-21(22)18-26)23(27)25-13-11-24(12-14-25)17-20-7-3-2-4-8-20/h2-10,19H,11-18H2,1H3.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one?
1-(4-benzylpiperazin-1-yl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one has a molecular weight of 379.50 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one is sourced from PubChem (CID 55829561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).