(2,2-diphenyl-1,3-benzodioxol-5-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone

C31H28N2O3 — CID 10027967

IUPAC(2,2-diphenyl-1,3-benzodioxol-5-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3ccc4c(c3)OC(c3ccccc3)(c3ccccc3)O4)CC2)c1
InChIInChI=1S/C31H28N2O3/c1-23-9-8-14-27(21-23)32-17-19-33(20-18-32)30(34)24-15-16-28-29(22-24)36-31(35-28,25-10-4-2-5-11-25)26-12-6-3-7-13-26/h2-16,21-22H,17-20H2,1H3
InChIKeyTXQVEHUTBWEWTQ-UHFFFAOYSA-N
MW476.58 g/mol
LogP5.63
Rot. Bonds4

About (2,2-diphenyl-1,3-benzodioxol-5-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone

(2,2-diphenyl-1,3-benzodioxol-5-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone (PubChem CID 10027967) has the molecular formula C31H28N2O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is (2,2-diphenyl-1,3-benzodioxol-5-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,2-diphenyl-1,3-benzodioxol-5-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
PubChem CID10027967
Molecular FormulaC31H28N2O3
Molecular Weight476.58 g/mol
Exact Mass476.21
IUPAC Name(2,2-diphenyl-1,3-benzodioxol-5-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3ccc4c(c3)OC(c3ccccc3)(c3ccccc3)O4)CC2)c1
InChIInChI=1S/C31H28N2O3/c1-23-9-8-14-27(21-23)32-17-19-33(20-18-32)30(34)24-15-16-28-29(22-24)36-31(35-28,25-10-4-2-5-11-25)26-12-6-3-7-13-26/h2-16,21-22H,17-20H2,1H3
InChIKeyTXQVEHUTBWEWTQ-UHFFFAOYSA-N
XLogP5.63
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2,2-diphenyl-1,3-benzodioxol-5-yl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 10455267
4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzoic acid
CID 2051711
[4-(3-methylphenyl)piperazin-1-yl]-[3-(morpholine-4-carbonyl)phenyl]methanone
CID 109052867
(3,4-difluorophenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 17465933
[4-(3-methylphenyl)piperazin-1-yl]-(1-methylpyrrol-3-yl)methanone
CID 110762685
[4-(3-methylphenyl)piperazin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 110295146
(4-amino-3-methylphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 28748715
[4-(3,5-dimethylphenyl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 113075595
1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone
CID 660185
4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzonitrile
CID 17478919
[4-(3-methylphenyl)piperazin-1-yl]-[5-(morpholine-4-carbonyl)-3-pyridinyl]methanone
CID 109103768
[4-(3-fluorophenyl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 113079249

Frequently Asked Questions

What is the IUPAC name of (2,2-diphenyl-1,3-benzodioxol-5-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of (2,2-diphenyl-1,3-benzodioxol-5-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone (CID 10027967) is (2,2-diphenyl-1,3-benzodioxol-5-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2,2-diphenyl-1,3-benzodioxol-5-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for (2,2-diphenyl-1,3-benzodioxol-5-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone is Cc1cccc(N2CCN(C(=O)c3ccc4c(c3)OC(c3ccccc3)(c3ccccc3)O4)CC2)c1.
What is the InChIKey of (2,2-diphenyl-1,3-benzodioxol-5-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is TXQVEHUTBWEWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O3/c1-23-9-8-14-27(21-23)32-17-19-33(20-18-32)30(34)24-15-16-28-29(22-24)36-31(35-28,25-10-4-2-5-11-25)26-12-6-3-7-13-26/h2-16,21-22H,17-20H2,1H3.
What are the key properties of (2,2-diphenyl-1,3-benzodioxol-5-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone?
(2,2-diphenyl-1,3-benzodioxol-5-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 476.58 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-diphenyl-1,3-benzodioxol-5-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 10027967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).