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

C19H27N3O3 — CID 9117233

IUPAC2-[4-[4-(methoxymethyl)benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCOCc1ccc(C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc1
InChIInChI=1S/C19H27N3O3/c1-25-15-16-4-6-17(7-5-16)19(24)22-12-10-20(11-13-22)14-18(23)21-8-2-3-9-21/h4-7H,2-3,8-15H2,1H3
InChIKeyXBAHGHHRPNRSKT-UHFFFAOYSA-N
MW345.44 g/mol
LogP1.21
Rot. Bonds5

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

2-[4-[4-(methoxymethyl)benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 9117233) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 2-[4-[4-(methoxymethyl)benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[4-(methoxymethyl)benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID9117233
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name2-[4-[4-(methoxymethyl)benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCOCc1ccc(C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc1
InChIInChI=1S/C19H27N3O3/c1-25-15-16-4-6-17(7-5-16)19(24)22-12-10-20(11-13-22)14-18(23)21-8-2-3-9-21/h4-7H,2-3,8-15H2,1H3
InChIKeyXBAHGHHRPNRSKT-UHFFFAOYSA-N
XLogP1.21
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(methoxymethyl)benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-[4-(methoxymethyl)benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone (CID 9117233) is 2-[4-[4-(methoxymethyl)benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-[4-(methoxymethyl)benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-[4-(methoxymethyl)benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone is COCc1ccc(C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc1.
What is the InChIKey of 2-[4-[4-(methoxymethyl)benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is XBAHGHHRPNRSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-25-15-16-4-6-17(7-5-16)19(24)22-12-10-20(11-13-22)14-18(23)21-8-2-3-9-21/h4-7H,2-3,8-15H2,1H3.
What are the key properties of 2-[4-[4-(methoxymethyl)benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-[4-(methoxymethyl)benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 345.44 g/mol, XLogP of 1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(methoxymethyl)benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 9117233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).