2-[4-[5-[4-(4-chlorophenoxy)phenoxy]pentyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone

C27H36ClN3O3 — CID 24994317

IUPAC2-[4-[5-[4-(4-chlorophenoxy)phenoxy]pentyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCN(CCCCCOc2ccc(Oc3ccc(Cl)cc3)cc2)CC1)N1CCCC1
InChIInChI=1S/C27H36ClN3O3/c28-23-6-8-25(9-7-23)34-26-12-10-24(11-13-26)33-21-5-1-2-14-29-17-19-30(20-18-29)22-27(32)31-15-3-4-16-31/h6-13H,1-5,14-22H2
InChIKeySBLSASVYGQOVGO-UHFFFAOYSA-N
MW486.06 g/mol
LogP4.92
Rot. Bonds11

About 2-[4-[5-[4-(4-chlorophenoxy)phenoxy]pentyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-[5-[4-(4-chlorophenoxy)phenoxy]pentyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 24994317) has the molecular formula C27H36ClN3O3 and a molecular weight of 486.06 g/mol. Its IUPAC name is 2-[4-[5-[4-(4-chlorophenoxy)phenoxy]pentyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[5-[4-(4-chlorophenoxy)phenoxy]pentyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID24994317
Molecular FormulaC27H36ClN3O3
Molecular Weight486.06 g/mol
Exact Mass485.24
IUPAC Name2-[4-[5-[4-(4-chlorophenoxy)phenoxy]pentyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCN(CCCCCOc2ccc(Oc3ccc(Cl)cc3)cc2)CC1)N1CCCC1
InChIInChI=1S/C27H36ClN3O3/c28-23-6-8-25(9-7-23)34-26-12-10-24(11-13-26)33-21-5-1-2-14-29-17-19-30(20-18-29)22-27(32)31-15-3-4-16-31/h6-13H,1-5,14-22H2
InChIKeySBLSASVYGQOVGO-UHFFFAOYSA-N
XLogP4.92
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.06
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[5-(4-chlorophenoxy)pentyl]azepane
CID 127038670
1-[10-(4-chlorophenoxy)decyl]piperidine
CID 70510591
5-[5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pentoxy]-2,3-dihydroinden-1-one
CID 69171676
2-(4-chlorophenoxy)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
CID 63308354
2-[4-[5-[4-(4-chlorobenzoyl)phenoxy]pentyl]piperazin-1-yl]-N-methylacetamide
CID 24995257
2-[4-[5-[4-(4-chlorobenzoyl)phenoxy]pentyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 24995255
2-[4-[5-[4-(4-chloroanilino)phenoxy]pentyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 24996849
2-[4-(5-aminopentyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 43253082
2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 30649023
methyl 2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]acetate
CID 47014080
2-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 47014936
1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-cyclopentylsulfonylethanone
CID 78884804

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[4-(4-chlorophenoxy)phenoxy]pentyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-[5-[4-(4-chlorophenoxy)phenoxy]pentyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone (CID 24994317) is 2-[4-[5-[4-(4-chlorophenoxy)phenoxy]pentyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-[5-[4-(4-chlorophenoxy)phenoxy]pentyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-[5-[4-(4-chlorophenoxy)phenoxy]pentyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone is O=C(CN1CCN(CCCCCOc2ccc(Oc3ccc(Cl)cc3)cc2)CC1)N1CCCC1.
What is the InChIKey of 2-[4-[5-[4-(4-chlorophenoxy)phenoxy]pentyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is SBLSASVYGQOVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN3O3/c28-23-6-8-25(9-7-23)34-26-12-10-24(11-13-26)33-21-5-1-2-14-29-17-19-30(20-18-29)22-27(32)31-15-3-4-16-31/h6-13H,1-5,14-22H2.
What are the key properties of 2-[4-[5-[4-(4-chlorophenoxy)phenoxy]pentyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-[5-[4-(4-chlorophenoxy)phenoxy]pentyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 486.06 g/mol, XLogP of 4.92, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[4-(4-chlorophenoxy)phenoxy]pentyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 24994317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).