[4-[3-(2-phenoxyethoxy)benzoyl]piperazin-1-yl]-[3-(2-phenoxyethoxy)phenyl]methanone

C34H34N2O6 — CID 4955546

IUPAC[4-[3-(2-phenoxyethoxy)benzoyl]piperazin-1-yl]-[3-(2-phenoxyethoxy)phenyl]methanone
SMILESO=C(c1cccc(OCCOc2ccccc2)c1)N1CCN(C(=O)c2cccc(OCCOc3ccccc3)c2)CC1
InChIInChI=1S/C34H34N2O6/c37-33(27-9-7-15-31(25-27)41-23-21-39-29-11-3-1-4-12-29)35-17-19-36(20-18-35)34(38)28-10-8-16-32(26-28)42-24-22-40-30-13-5-2-6-14-30/h1-16,25-26H,17-24H2
InChIKeyIJULYLOYAWLNQG-UHFFFAOYSA-N
MW566.65 g/mol
LogP5.20
Rot. Bonds12

About [4-[3-(2-phenoxyethoxy)benzoyl]piperazin-1-yl]-[3-(2-phenoxyethoxy)phenyl]methanone

[4-[3-(2-phenoxyethoxy)benzoyl]piperazin-1-yl]-[3-(2-phenoxyethoxy)phenyl]methanone (PubChem CID 4955546) has the molecular formula C34H34N2O6 and a molecular weight of 566.65 g/mol. Its IUPAC name is [4-[3-(2-phenoxyethoxy)benzoyl]piperazin-1-yl]-[3-(2-phenoxyethoxy)phenyl]methanone.

Molecular Properties

Compound Name[4-[3-(2-phenoxyethoxy)benzoyl]piperazin-1-yl]-[3-(2-phenoxyethoxy)phenyl]methanone
PubChem CID4955546
Molecular FormulaC34H34N2O6
Molecular Weight566.65 g/mol
Exact Mass566.24
IUPAC Name[4-[3-(2-phenoxyethoxy)benzoyl]piperazin-1-yl]-[3-(2-phenoxyethoxy)phenyl]methanone
SMILESO=C(c1cccc(OCCOc2ccccc2)c1)N1CCN(C(=O)c2cccc(OCCOc3ccccc3)c2)CC1
InChIInChI=1S/C34H34N2O6/c37-33(27-9-7-15-31(25-27)41-23-21-39-29-11-3-1-4-12-29)35-17-19-36(20-18-35)34(38)28-10-8-16-32(26-28)42-24-22-40-30-13-5-2-6-14-30/h1-16,25-26H,17-24H2
InChIKeyIJULYLOYAWLNQG-UHFFFAOYSA-N
XLogP5.20
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.65
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-phenylpiperazin-1-yl)-(3-propoxyphenyl)methanone
CID 17175869
[4-(3-ethoxybenzoyl)piperazin-1-yl]-(3-ethoxyphenyl)methanone
CID 4958094
N-[3-(azepane-1-carbonyl)phenyl]-3-(2-phenoxyethoxy)benzamide
CID 26159512
3-(2-phenoxyethoxy)-N-[3-(piperidine-1-carbonyl)phenyl]benzamide
CID 26168534
[3-(2-aminoethoxy)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 28761599
1-(4-benzoylpiperazin-1-yl)-3-phenoxypropan-1-one
CID 112507736
3-[3-(4-benzoylpiperazin-1-yl)phenoxy]propanoic acid
CID 22399263
N'-benzoyl-3-(2-phenoxyethoxy)benzohydrazide
CID 4955128
[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]-phenylmethanone
CID 110638188
1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
CID 108547017
[4-(2-hydroxyethyl)piperazin-1-yl]-(3-phenylmethoxyphenyl)methanone
CID 71944477
1-(4-benzoylpiperazin-1-yl)-4-(3-bromophenoxy)butan-1-one
CID 112792150

Frequently Asked Questions

What is the IUPAC name of [4-[3-(2-phenoxyethoxy)benzoyl]piperazin-1-yl]-[3-(2-phenoxyethoxy)phenyl]methanone?
The IUPAC name of [4-[3-(2-phenoxyethoxy)benzoyl]piperazin-1-yl]-[3-(2-phenoxyethoxy)phenyl]methanone (CID 4955546) is [4-[3-(2-phenoxyethoxy)benzoyl]piperazin-1-yl]-[3-(2-phenoxyethoxy)phenyl]methanone.
What is the SMILES notation for [4-[3-(2-phenoxyethoxy)benzoyl]piperazin-1-yl]-[3-(2-phenoxyethoxy)phenyl]methanone?
The canonical SMILES for [4-[3-(2-phenoxyethoxy)benzoyl]piperazin-1-yl]-[3-(2-phenoxyethoxy)phenyl]methanone is O=C(c1cccc(OCCOc2ccccc2)c1)N1CCN(C(=O)c2cccc(OCCOc3ccccc3)c2)CC1.
What is the InChIKey of [4-[3-(2-phenoxyethoxy)benzoyl]piperazin-1-yl]-[3-(2-phenoxyethoxy)phenyl]methanone?
The InChIKey is IJULYLOYAWLNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2O6/c37-33(27-9-7-15-31(25-27)41-23-21-39-29-11-3-1-4-12-29)35-17-19-36(20-18-35)34(38)28-10-8-16-32(26-28)42-24-22-40-30-13-5-2-6-14-30/h1-16,25-26H,17-24H2.
What are the key properties of [4-[3-(2-phenoxyethoxy)benzoyl]piperazin-1-yl]-[3-(2-phenoxyethoxy)phenyl]methanone?
[4-[3-(2-phenoxyethoxy)benzoyl]piperazin-1-yl]-[3-(2-phenoxyethoxy)phenyl]methanone has a molecular weight of 566.65 g/mol, XLogP of 5.20, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2-phenoxyethoxy)benzoyl]piperazin-1-yl]-[3-(2-phenoxyethoxy)phenyl]methanone is sourced from PubChem (CID 4955546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).