(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

C23H28N2O4 — CID 100603810

IUPAC(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3ccc4c(c3)OCC(C)(C)CO4)CC2)cc1
InChIInChI=1S/C23H28N2O4/c1-23(2)15-28-20-9-4-17(14-21(20)29-16-23)22(26)25-12-10-24(11-13-25)18-5-7-19(27-3)8-6-18/h4-9,14H,10-13,15-16H2,1-3H3
InChIKeyQKUPKJHIQDNGNY-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.45
Rot. Bonds3

About (3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 100603810) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is (3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID100603810
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3ccc4c(c3)OCC(C)(C)CO4)CC2)cc1
InChIInChI=1S/C23H28N2O4/c1-23(2)15-28-20-9-4-17(14-21(20)29-16-23)22(26)25-12-10-24(11-13-25)18-5-7-19(27-3)8-6-18/h4-9,14H,10-13,15-16H2,1-3H3
InChIKeyQKUPKJHIQDNGNY-UHFFFAOYSA-N
XLogP3.45
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 113079610
1,3-benzodioxol-5-yl-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone
CID 113077448
1,3-benzoxazol-5-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 110388164
1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone
CID 660185
[4-(4-methoxyphenyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 1244092
[4-(4-methoxyphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 806461
(4-methoxyphenyl)-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]methanone
CID 113077716
1,3-benzodioxol-5-yl-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 7601287
[4-(diethylamino)phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 9159073
1,3-benzodioxol-5-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 31565610
(4-bromo-3,5-dimethoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 55413833
[4-(methoxymethyl)phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 6498957

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of (3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (CID 100603810) is (3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for (3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is COc1ccc(N2CCN(C(=O)c3ccc4c(c3)OCC(C)(C)CO4)CC2)cc1.
What is the InChIKey of (3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is QKUPKJHIQDNGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-23(2)15-28-20-9-4-17(14-21(20)29-16-23)22(26)25-12-10-24(11-13-25)18-5-7-19(27-3)8-6-18/h4-9,14H,10-13,15-16H2,1-3H3.
What are the key properties of (3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 396.49 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 100603810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).