2-[4-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone

C22H32ClN3O3 — CID 55376327

IUPAC2-[4-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCc1cc(OCC(=O)N2CCN(CC(=O)N3CCCC3)CC2)c(C(C)C)cc1Cl
InChIInChI=1S/C22H32ClN3O3/c1-16(2)18-13-19(23)17(3)12-20(18)29-15-22(28)26-10-8-24(9-11-26)14-21(27)25-6-4-5-7-25/h12-13,16H,4-11,14-15H2,1-3H3
InChIKeyLDGWVZACRDAICP-UHFFFAOYSA-N
MW421.97 g/mol
LogP2.92
Rot. Bonds6

About 2-[4-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 55376327) has the molecular formula C22H32ClN3O3 and a molecular weight of 421.97 g/mol. Its IUPAC name is 2-[4-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID55376327
Molecular FormulaC22H32ClN3O3
Molecular Weight421.97 g/mol
Exact Mass421.21
IUPAC Name2-[4-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCc1cc(OCC(=O)N2CCN(CC(=O)N3CCCC3)CC2)c(C(C)C)cc1Cl
InChIInChI=1S/C22H32ClN3O3/c1-16(2)18-13-19(23)17(3)12-20(18)29-15-22(28)26-10-8-24(9-11-26)14-21(27)25-6-4-5-7-25/h12-13,16H,4-11,14-15H2,1-3H3
InChIKeyLDGWVZACRDAICP-UHFFFAOYSA-N
XLogP2.92
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.97
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethanone
CID 55567555
2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
CID 9226378
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethanone
CID 118555851
1-[4-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone
CID 55496771
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate
CID 55479329
2-(4-bromo-2-propan-2-ylphenoxy)-1-piperidin-1-ylethanone
CID 19201398
1-pyrrolidin-1-yl-2-(2,4,5-trichlorophenoxy)ethanone
CID 977971
1-(azepan-1-yl)-2-(3-methyl-4-propan-2-ylphenoxy)ethanone
CID 134007939
2-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 55440445
1-[(3aS,6aS)-5-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethanone
CID 155802945
1-[4-(2-amino-6-chlorophenyl)piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 50896062
N-methyl-2-[4-[2-(2,4,5-trichlorophenoxy)acetyl]piperazin-1-yl]acetamide
CID 78801280

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone (CID 55376327) is 2-[4-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone is Cc1cc(OCC(=O)N2CCN(CC(=O)N3CCCC3)CC2)c(C(C)C)cc1Cl.
What is the InChIKey of 2-[4-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is LDGWVZACRDAICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClN3O3/c1-16(2)18-13-19(23)17(3)12-20(18)29-15-22(28)26-10-8-24(9-11-26)14-21(27)25-6-4-5-7-25/h12-13,16H,4-11,14-15H2,1-3H3.
What are the key properties of 2-[4-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 421.97 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 55376327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).