1-[2-[4-[2-(4-chlorophenoxy)acetyl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one

C22H30ClN3O4 — CID 55887788

IUPAC1-[2-[4-[2-(4-chlorophenoxy)acetyl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCCC1C(=O)N1CCN(C(=O)COc2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H30ClN3O4/c1-22(2,3)21(29)26-10-4-5-18(26)20(28)25-13-11-24(12-14-25)19(27)15-30-17-8-6-16(23)7-9-17/h6-9,18H,4-5,10-15H2,1-3H3
InChIKeyWLVXOEFPZRFKHG-UHFFFAOYSA-N
MW435.95 g/mol
LogP2.43
Rot. Bonds4

About 1-[2-[4-[2-(4-chlorophenoxy)acetyl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one

1-[2-[4-[2-(4-chlorophenoxy)acetyl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 55887788) has the molecular formula C22H30ClN3O4 and a molecular weight of 435.95 g/mol. Its IUPAC name is 1-[2-[4-[2-(4-chlorophenoxy)acetyl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[2-[4-[2-(4-chlorophenoxy)acetyl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID55887788
Molecular FormulaC22H30ClN3O4
Molecular Weight435.95 g/mol
Exact Mass435.19
IUPAC Name1-[2-[4-[2-(4-chlorophenoxy)acetyl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCCC1C(=O)N1CCN(C(=O)COc2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H30ClN3O4/c1-22(2,3)21(29)26-10-4-5-18(26)20(28)25-13-11-24(12-14-25)19(27)15-30-17-8-6-16(23)7-9-17/h6-9,18H,4-5,10-15H2,1-3H3
InChIKeyWLVXOEFPZRFKHG-UHFFFAOYSA-N
XLogP2.43
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.95
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[2-[4-[2-(4-chlorophenoxy)acetyl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one with MolForge

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Related Compounds

2-(4-chlorophenoxy)-1-[4-[1-(cyclohexanecarbonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]ethanone
CID 55887148
1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone
CID 108536476
1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-methoxyethanone
CID 108547312
2-(4-chlorophenyl)-1-[(2S)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 94248357
2-(4-chlorophenoxy)-1-(4-cycloheptylpiperazin-1-yl)ethanone;oxalic acid
CID 2881105
2-(4-chlorophenyl)-1-[(2R)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 94248358
2-(4-chlorophenoxy)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 62535016
1-[2-(4-chlorophenoxy)acetyl]azepane-2-carboxylic acid
CID 64559752
1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 110285901
1-[2-(4-chlorophenoxy)acetyl]pyrrolidine-2-carbaldehyde
CID 82023446
1-[1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]propan-2-one
CID 79540089
2-(4-chlorophenoxy)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
CID 63308354

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-(4-chlorophenoxy)acetyl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[2-[4-[2-(4-chlorophenoxy)acetyl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one (CID 55887788) is 1-[2-[4-[2-(4-chlorophenoxy)acetyl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[2-[4-[2-(4-chlorophenoxy)acetyl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[2-[4-[2-(4-chlorophenoxy)acetyl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCCC1C(=O)N1CCN(C(=O)COc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[2-[4-[2-(4-chlorophenoxy)acetyl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is WLVXOEFPZRFKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O4/c1-22(2,3)21(29)26-10-4-5-18(26)20(28)25-13-11-24(12-14-25)19(27)15-30-17-8-6-16(23)7-9-17/h6-9,18H,4-5,10-15H2,1-3H3.
What are the key properties of 1-[2-[4-[2-(4-chlorophenoxy)acetyl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
1-[2-[4-[2-(4-chlorophenoxy)acetyl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 435.95 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[2-(4-chlorophenoxy)acetyl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 55887788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).