2-(3-methyl-4-propan-2-ylphenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone

C20H31N3O2 — CID 120997821

IUPAC2-(3-methyl-4-propan-2-ylphenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
SMILESCc1cc(OCC(=O)N2CCC(N3CCNCC3)C2)ccc1C(C)C
InChIInChI=1S/C20H31N3O2/c1-15(2)19-5-4-18(12-16(19)3)25-14-20(24)23-9-6-17(13-23)22-10-7-21-8-11-22/h4-5,12,15,17,21H,6-11,13-14H2,1-3H3
InChIKeyRIVMOHSASVMSAR-UHFFFAOYSA-N
MW345.49 g/mol
LogP2.00
Rot. Bonds5

About 2-(3-methyl-4-propan-2-ylphenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone

2-(3-methyl-4-propan-2-ylphenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone (PubChem CID 120997821) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 2-(3-methyl-4-propan-2-ylphenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-methyl-4-propan-2-ylphenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
PubChem CID120997821
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name2-(3-methyl-4-propan-2-ylphenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
SMILESCc1cc(OCC(=O)N2CCC(N3CCNCC3)C2)ccc1C(C)C
InChIInChI=1S/C20H31N3O2/c1-15(2)19-5-4-18(12-16(19)3)25-14-20(24)23-9-6-17(13-23)22-10-7-21-8-11-22/h4-5,12,15,17,21H,6-11,13-14H2,1-3H3
InChIKeyRIVMOHSASVMSAR-UHFFFAOYSA-N
XLogP2.00
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methyl-4-propan-2-ylphenoxy)-1-piperazin-1-ylethanone;hydrochloride
CID 119403032
2-(4-fluorophenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
CID 120997837
1-(azepan-1-yl)-2-(3-methyl-4-propan-2-ylphenoxy)ethanone
CID 134007939
7-[2-oxo-2-(3-piperazin-1-ylpyrrolidin-1-yl)ethoxy]chromen-2-one
CID 120994735
2-[4-(2-methylpropoxy)phenyl]-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
CID 120997228
2-butan-2-yloxy-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
CID 120995473
N-cyclopropyl-2-[4-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]piperazin-1-yl]propanamide
CID 51299600
2-(2-fluorophenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
CID 120997580
2-(2,6-dichlorophenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride
CID 120996180
1-[(1R,5R)-5-methyl-1-oxo-1,4-thiazepan-4-yl]-2-(3-methyl-4-propan-2-ylphenoxy)ethanone
CID 124853834
2-(2-chloro-4-fluorophenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
CID 120997520
(3-ethoxy-4-methylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120994361

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-4-propan-2-ylphenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone?
The IUPAC name of 2-(3-methyl-4-propan-2-ylphenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone (CID 120997821) is 2-(3-methyl-4-propan-2-ylphenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-(3-methyl-4-propan-2-ylphenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-(3-methyl-4-propan-2-ylphenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone is Cc1cc(OCC(=O)N2CCC(N3CCNCC3)C2)ccc1C(C)C.
What is the InChIKey of 2-(3-methyl-4-propan-2-ylphenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone?
The InChIKey is RIVMOHSASVMSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-15(2)19-5-4-18(12-16(19)3)25-14-20(24)23-9-6-17(13-23)22-10-7-21-8-11-22/h4-5,12,15,17,21H,6-11,13-14H2,1-3H3.
What are the key properties of 2-(3-methyl-4-propan-2-ylphenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone?
2-(3-methyl-4-propan-2-ylphenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone has a molecular weight of 345.49 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-4-propan-2-ylphenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 120997821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).