1-[4-(2-methoxy-3-propan-2-ylbenzoyl)piperazin-1-yl]-2-(5-methylcyclohexa-1,5-dien-1-yl)oxyethanone

C24H32N2O4 — CID 163403713

IUPAC1-[4-(2-methoxy-3-propan-2-ylbenzoyl)piperazin-1-yl]-2-(5-methylcyclohexa-1,5-dien-1-yl)oxyethanone
SMILESCOc1c(C(=O)N2CCN(C(=O)COC3=CCCC(C)=C3)CC2)cccc1C(C)C
InChIInChI=1S/C24H32N2O4/c1-17(2)20-9-6-10-21(23(20)29-4)24(28)26-13-11-25(12-14-26)22(27)16-30-19-8-5-7-18(3)15-19/h6,8-10,15,17H,5,7,11-14,16H2,1-4H3
InChIKeyLJULZQCWGNROFX-UHFFFAOYSA-N
MW412.53 g/mol
LogP3.74
Rot. Bonds6

About 1-[4-(2-methoxy-3-propan-2-ylbenzoyl)piperazin-1-yl]-2-(5-methylcyclohexa-1,5-dien-1-yl)oxyethanone

1-[4-(2-methoxy-3-propan-2-ylbenzoyl)piperazin-1-yl]-2-(5-methylcyclohexa-1,5-dien-1-yl)oxyethanone (PubChem CID 163403713) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is 1-[4-(2-methoxy-3-propan-2-ylbenzoyl)piperazin-1-yl]-2-(5-methylcyclohexa-1,5-dien-1-yl)oxyethanone.

Molecular Properties

Compound Name1-[4-(2-methoxy-3-propan-2-ylbenzoyl)piperazin-1-yl]-2-(5-methylcyclohexa-1,5-dien-1-yl)oxyethanone
PubChem CID163403713
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC Name1-[4-(2-methoxy-3-propan-2-ylbenzoyl)piperazin-1-yl]-2-(5-methylcyclohexa-1,5-dien-1-yl)oxyethanone
SMILESCOc1c(C(=O)N2CCN(C(=O)COC3=CCCC(C)=C3)CC2)cccc1C(C)C
InChIInChI=1S/C24H32N2O4/c1-17(2)20-9-6-10-21(23(20)29-4)24(28)26-13-11-25(12-14-26)22(27)16-30-19-8-5-7-18(3)15-19/h6,8-10,15,17H,5,7,11-14,16H2,1-4H3
InChIKeyLJULZQCWGNROFX-UHFFFAOYSA-N
XLogP3.74
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-amino-3-methyl-5-propan-2-ylphenoxy)-1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]ethanone
CID 127045601
1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-3-(2-methylphenyl)butan-1-one
CID 86960777
2-(4-methylphenoxy)-1-[4-(naphthalene-1-carbonyl)piperazin-1-yl]ethanone
CID 1074741
2-(2-methoxyphenoxy)-1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108547210
1-(4-benzoylpiperazin-1-yl)-2-(2-propan-2-ylphenoxy)ethanone
CID 18112391
1-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-(3-methyl-4-propan-2-ylphenoxy)ethanone
CID 55904195
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[2,6-di(propan-2-yl)phenoxy]ethanone
CID 22264456
1-(4-acetylpiperazin-1-yl)-2-(2-propan-2-ylphenoxy)ethanone
CID 112977426
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(naphthalene-1-carbonyl)piperazin-1-yl]ethanone
CID 108535664
(2-methyl-3-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone
CID 58290282
N-(3-hydroxypropyl)-2-methoxy-3-propan-2-ylbenzamide
CID 166023698
1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 108547203

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxy-3-propan-2-ylbenzoyl)piperazin-1-yl]-2-(5-methylcyclohexa-1,5-dien-1-yl)oxyethanone?
The IUPAC name of 1-[4-(2-methoxy-3-propan-2-ylbenzoyl)piperazin-1-yl]-2-(5-methylcyclohexa-1,5-dien-1-yl)oxyethanone (CID 163403713) is 1-[4-(2-methoxy-3-propan-2-ylbenzoyl)piperazin-1-yl]-2-(5-methylcyclohexa-1,5-dien-1-yl)oxyethanone.
What is the SMILES notation for 1-[4-(2-methoxy-3-propan-2-ylbenzoyl)piperazin-1-yl]-2-(5-methylcyclohexa-1,5-dien-1-yl)oxyethanone?
The canonical SMILES for 1-[4-(2-methoxy-3-propan-2-ylbenzoyl)piperazin-1-yl]-2-(5-methylcyclohexa-1,5-dien-1-yl)oxyethanone is COc1c(C(=O)N2CCN(C(=O)COC3=CCCC(C)=C3)CC2)cccc1C(C)C.
What is the InChIKey of 1-[4-(2-methoxy-3-propan-2-ylbenzoyl)piperazin-1-yl]-2-(5-methylcyclohexa-1,5-dien-1-yl)oxyethanone?
The InChIKey is LJULZQCWGNROFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4/c1-17(2)20-9-6-10-21(23(20)29-4)24(28)26-13-11-25(12-14-26)22(27)16-30-19-8-5-7-18(3)15-19/h6,8-10,15,17H,5,7,11-14,16H2,1-4H3.
What are the key properties of 1-[4-(2-methoxy-3-propan-2-ylbenzoyl)piperazin-1-yl]-2-(5-methylcyclohexa-1,5-dien-1-yl)oxyethanone?
1-[4-(2-methoxy-3-propan-2-ylbenzoyl)piperazin-1-yl]-2-(5-methylcyclohexa-1,5-dien-1-yl)oxyethanone has a molecular weight of 412.53 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxy-3-propan-2-ylbenzoyl)piperazin-1-yl]-2-(5-methylcyclohexa-1,5-dien-1-yl)oxyethanone is sourced from PubChem (CID 163403713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).