(2,2-diphenyl-1,3-benzodioxol-5-yl)-(4-propan-2-ylpiperazin-1-yl)methanone

C27H28N2O3 — CID 10455267

IUPAC(2,2-diphenyl-1,3-benzodioxol-5-yl)-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)c2ccc3c(c2)OC(c2ccccc2)(c2ccccc2)O3)CC1
InChIInChI=1S/C27H28N2O3/c1-20(2)28-15-17-29(18-16-28)26(30)21-13-14-24-25(19-21)32-27(31-24,22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,19-20H,15-18H2,1-2H3
InChIKeyFZMDXCHIDVGRKQ-UHFFFAOYSA-N
MW428.53 g/mol
LogP4.53
Rot. Bonds4

About (2,2-diphenyl-1,3-benzodioxol-5-yl)-(4-propan-2-ylpiperazin-1-yl)methanone

(2,2-diphenyl-1,3-benzodioxol-5-yl)-(4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 10455267) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is (2,2-diphenyl-1,3-benzodioxol-5-yl)-(4-propan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2,2-diphenyl-1,3-benzodioxol-5-yl)-(4-propan-2-ylpiperazin-1-yl)methanone
PubChem CID10455267
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Name(2,2-diphenyl-1,3-benzodioxol-5-yl)-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)c2ccc3c(c2)OC(c2ccccc2)(c2ccccc2)O3)CC1
InChIInChI=1S/C27H28N2O3/c1-20(2)28-15-17-29(18-16-28)26(30)21-13-14-24-25(19-21)32-27(31-24,22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,19-20H,15-18H2,1-2H3
InChIKeyFZMDXCHIDVGRKQ-UHFFFAOYSA-N
XLogP4.53
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,2-diphenyl-1,3-benzodioxol-5-yl)-(4-propan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (2,2-diphenyl-1,3-benzodioxol-5-yl)-(4-propan-2-ylpiperazin-1-yl)methanone (CID 10455267) is (2,2-diphenyl-1,3-benzodioxol-5-yl)-(4-propan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (2,2-diphenyl-1,3-benzodioxol-5-yl)-(4-propan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (2,2-diphenyl-1,3-benzodioxol-5-yl)-(4-propan-2-ylpiperazin-1-yl)methanone is CC(C)N1CCN(C(=O)c2ccc3c(c2)OC(c2ccccc2)(c2ccccc2)O3)CC1.
What is the InChIKey of (2,2-diphenyl-1,3-benzodioxol-5-yl)-(4-propan-2-ylpiperazin-1-yl)methanone?
The InChIKey is FZMDXCHIDVGRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-20(2)28-15-17-29(18-16-28)26(30)21-13-14-24-25(19-21)32-27(31-24,22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,19-20H,15-18H2,1-2H3.
What are the key properties of (2,2-diphenyl-1,3-benzodioxol-5-yl)-(4-propan-2-ylpiperazin-1-yl)methanone?
(2,2-diphenyl-1,3-benzodioxol-5-yl)-(4-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 428.53 g/mol, XLogP of 4.53, 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-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 10455267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).