2-[4-[4-(propan-2-yloxymethyl)benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone

C21H31N3O3 — CID 9118332

IUPAC2-[4-[4-(propan-2-yloxymethyl)benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCC(C)OCc1ccc(C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc1
InChIInChI=1S/C21H31N3O3/c1-17(2)27-16-18-5-7-19(8-6-18)21(26)24-13-11-22(12-14-24)15-20(25)23-9-3-4-10-23/h5-8,17H,3-4,9-16H2,1-2H3
InChIKeyGBOMPDRIQQQPGZ-UHFFFAOYSA-N
MW373.50 g/mol
LogP1.99
Rot. Bonds6

About 2-[4-[4-(propan-2-yloxymethyl)benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-[4-(propan-2-yloxymethyl)benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 9118332) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 2-[4-[4-(propan-2-yloxymethyl)benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[4-(propan-2-yloxymethyl)benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID9118332
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name2-[4-[4-(propan-2-yloxymethyl)benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCC(C)OCc1ccc(C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc1
InChIInChI=1S/C21H31N3O3/c1-17(2)27-16-18-5-7-19(8-6-18)21(26)24-13-11-22(12-14-24)15-20(25)23-9-3-4-10-23/h5-8,17H,3-4,9-16H2,1-2H3
InChIKeyGBOMPDRIQQQPGZ-UHFFFAOYSA-N
XLogP1.99
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(propan-2-yloxymethyl)benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-[4-(propan-2-yloxymethyl)benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone (CID 9118332) is 2-[4-[4-(propan-2-yloxymethyl)benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-[4-(propan-2-yloxymethyl)benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-[4-(propan-2-yloxymethyl)benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone is CC(C)OCc1ccc(C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc1.
What is the InChIKey of 2-[4-[4-(propan-2-yloxymethyl)benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is GBOMPDRIQQQPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-17(2)27-16-18-5-7-19(8-6-18)21(26)24-13-11-22(12-14-24)15-20(25)23-9-3-4-10-23/h5-8,17H,3-4,9-16H2,1-2H3.
What are the key properties of 2-[4-[4-(propan-2-yloxymethyl)benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-[4-(propan-2-yloxymethyl)benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 373.50 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(propan-2-yloxymethyl)benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 9118332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).