1-[4-acetyl-2-benzylidene-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone

C24H26N2O5 — CID 162973459

IUPAC1-[4-acetyl-2-benzylidene-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone
SMILESCOc1cc(CC2CN(C(C)=O)C(=Cc3ccccc3)CN2C(C)=O)cc2c1OCO2
InChIInChI=1S/C24H26N2O5/c1-16(27)25-14-21(10-19-11-22(29-3)24-23(12-19)30-15-31-24)26(17(2)28)13-20(25)9-18-7-5-4-6-8-18/h4-9,11-12,21H,10,13-15H2,1-3H3
InChIKeyVWNJKIKLJYYOOD-UHFFFAOYSA-N
MW422.48 g/mol
LogP3.09
Rot. Bonds4

About 1-[4-acetyl-2-benzylidene-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone

1-[4-acetyl-2-benzylidene-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone (PubChem CID 162973459) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is 1-[4-acetyl-2-benzylidene-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-acetyl-2-benzylidene-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone
PubChem CID162973459
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name1-[4-acetyl-2-benzylidene-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone
SMILESCOc1cc(CC2CN(C(C)=O)C(=Cc3ccccc3)CN2C(C)=O)cc2c1OCO2
InChIInChI=1S/C24H26N2O5/c1-16(27)25-14-21(10-19-11-22(29-3)24-23(12-19)30-15-31-24)26(17(2)28)13-20(25)9-18-7-5-4-6-8-18/h4-9,11-12,21H,10,13-15H2,1-3H3
InChIKeyVWNJKIKLJYYOOD-UHFFFAOYSA-N
XLogP3.09
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(E)-1-[(2S,5S)-4-acetyl-2,5-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 166633795
1-[4-benzoyl-2-benzyl-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone
CID 163127971
1-[(2S,5S)-4-benzoyl-2-benzyl-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone
CID 146683261
1-[(2S)-2-benzyl-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone
CID 139586352
(E)-1-[(2S,5S)-5-benzyl-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 169492350
(3S,3'S,7R,8R,8aS)-2-acetyl-8-(7-methoxy-1,3-benzodioxol-5-yl)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3'-phenylspiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,2'-oxirane]-6-one
CID 146684651
(1S,3R)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2,3-dihydro-1H-indene-1-carboxylic acid
CID 167770393
2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propanedioic acid
CID 170895488
[2-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]-1,4-diazabicyclo[3.2.1]octan-4-yl]-phenylmethanone
CID 75396212
5-acetyl-6-benzyl-10-hydroxy-13-methoxy-11-phenyl-15,17-dioxa-5,8-diazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(19),12,14(18)-trien-9-one
CID 163135030
(4R)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]oxolan-2-one
CID 10966911
methyl 2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxylate
CID 57051435

Frequently Asked Questions

What is the IUPAC name of 1-[4-acetyl-2-benzylidene-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-acetyl-2-benzylidene-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone (CID 162973459) is 1-[4-acetyl-2-benzylidene-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-acetyl-2-benzylidene-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-acetyl-2-benzylidene-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone is COc1cc(CC2CN(C(C)=O)C(=Cc3ccccc3)CN2C(C)=O)cc2c1OCO2.
What is the InChIKey of 1-[4-acetyl-2-benzylidene-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone?
The InChIKey is VWNJKIKLJYYOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-16(27)25-14-21(10-19-11-22(29-3)24-23(12-19)30-15-31-24)26(17(2)28)13-20(25)9-18-7-5-4-6-8-18/h4-9,11-12,21H,10,13-15H2,1-3H3.
What are the key properties of 1-[4-acetyl-2-benzylidene-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone?
1-[4-acetyl-2-benzylidene-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone has a molecular weight of 422.48 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-acetyl-2-benzylidene-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 162973459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).