[4-(3-ethylphenyl)piperazin-1-yl]-(5-hydroperoxy-2-piperidin-1-ylphenyl)methanone

C24H31N3O3 — CID 143013308

IUPAC[4-(3-ethylphenyl)piperazin-1-yl]-(5-hydroperoxy-2-piperidin-1-ylphenyl)methanone
SMILESCCc1cccc(N2CCN(C(=O)c3cc(OO)ccc3N3CCCCC3)CC2)c1
InChIInChI=1S/C24H31N3O3/c1-2-19-7-6-8-20(17-19)25-13-15-27(16-14-25)24(28)22-18-21(30-29)9-10-23(22)26-11-4-3-5-12-26/h6-10,17-18,29H,2-5,11-16H2,1H3
InChIKeyAOKAIQSJGLVZQO-UHFFFAOYSA-N
MW409.53 g/mol
LogP4.05
Rot. Bonds5

About [4-(3-ethylphenyl)piperazin-1-yl]-(5-hydroperoxy-2-piperidin-1-ylphenyl)methanone

[4-(3-ethylphenyl)piperazin-1-yl]-(5-hydroperoxy-2-piperidin-1-ylphenyl)methanone (PubChem CID 143013308) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is [4-(3-ethylphenyl)piperazin-1-yl]-(5-hydroperoxy-2-piperidin-1-ylphenyl)methanone.

Molecular Properties

Compound Name[4-(3-ethylphenyl)piperazin-1-yl]-(5-hydroperoxy-2-piperidin-1-ylphenyl)methanone
PubChem CID143013308
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name[4-(3-ethylphenyl)piperazin-1-yl]-(5-hydroperoxy-2-piperidin-1-ylphenyl)methanone
SMILESCCc1cccc(N2CCN(C(=O)c3cc(OO)ccc3N3CCCCC3)CC2)c1
InChIInChI=1S/C24H31N3O3/c1-2-19-7-6-8-20(17-19)25-13-15-27(16-14-25)24(28)22-18-21(30-29)9-10-23(22)26-11-4-3-5-12-26/h6-10,17-18,29H,2-5,11-16H2,1H3
InChIKeyAOKAIQSJGLVZQO-UHFFFAOYSA-N
XLogP4.05
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethylphenyl)-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea
CID 1064188
1-(3-ethylphenyl)-3-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea
CID 1065415
4-[4-(5-ethyl-2-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]-2-fluorobenzonitrile
CID 143013336
N,N-diethyl-3-(4-phenylpiperazine-1-carbonyl)-4-pyrrolidin-1-ylbenzenesulfonamide
CID 29198849
1-[4-(3-ethylphenyl)piperazin-1-yl]ethanethione
CID 143169930
[4-(3,4-dichlorophenyl)piperazin-1-yl]-(5-ethylsulfonyl-2-piperidin-1-ylphenyl)methanone
CID 11649168
(2-hydroxy-5-methoxyphenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 112789681
azepan-1-yl-(3-ethylphenyl)methanone
CID 59382478
N-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]ethanesulfonamide
CID 42751719
2-[3-(azepan-1-yl)phenyl]acetic acid
CID 79695336
(2-chlorophenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 3836254
ethyl 4-[[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]carbamoylamino]benzoate
CID 1065179

Frequently Asked Questions

What is the IUPAC name of [4-(3-ethylphenyl)piperazin-1-yl]-(5-hydroperoxy-2-piperidin-1-ylphenyl)methanone?
The IUPAC name of [4-(3-ethylphenyl)piperazin-1-yl]-(5-hydroperoxy-2-piperidin-1-ylphenyl)methanone (CID 143013308) is [4-(3-ethylphenyl)piperazin-1-yl]-(5-hydroperoxy-2-piperidin-1-ylphenyl)methanone.
What is the SMILES notation for [4-(3-ethylphenyl)piperazin-1-yl]-(5-hydroperoxy-2-piperidin-1-ylphenyl)methanone?
The canonical SMILES for [4-(3-ethylphenyl)piperazin-1-yl]-(5-hydroperoxy-2-piperidin-1-ylphenyl)methanone is CCc1cccc(N2CCN(C(=O)c3cc(OO)ccc3N3CCCCC3)CC2)c1.
What is the InChIKey of [4-(3-ethylphenyl)piperazin-1-yl]-(5-hydroperoxy-2-piperidin-1-ylphenyl)methanone?
The InChIKey is AOKAIQSJGLVZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-2-19-7-6-8-20(17-19)25-13-15-27(16-14-25)24(28)22-18-21(30-29)9-10-23(22)26-11-4-3-5-12-26/h6-10,17-18,29H,2-5,11-16H2,1H3.
What are the key properties of [4-(3-ethylphenyl)piperazin-1-yl]-(5-hydroperoxy-2-piperidin-1-ylphenyl)methanone?
[4-(3-ethylphenyl)piperazin-1-yl]-(5-hydroperoxy-2-piperidin-1-ylphenyl)methanone has a molecular weight of 409.53 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-ethylphenyl)piperazin-1-yl]-(5-hydroperoxy-2-piperidin-1-ylphenyl)methanone is sourced from PubChem (CID 143013308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).