1-[4-[2-(2-methoxy-5-propan-2-ylphenyl)acetyl]piperazin-1-yl]-3-methylbutan-1-one

C21H32N2O3 — CID 110800955

IUPAC1-[4-[2-(2-methoxy-5-propan-2-ylphenyl)acetyl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCOc1ccc(C(C)C)cc1CC(=O)N1CCN(C(=O)CC(C)C)CC1
InChIInChI=1S/C21H32N2O3/c1-15(2)12-20(24)22-8-10-23(11-9-22)21(25)14-18-13-17(16(3)4)6-7-19(18)26-5/h6-7,13,15-16H,8-12,14H2,1-5H3
InChIKeyGUSUMVLQBDBARV-UHFFFAOYSA-N
MW360.50 g/mol
LogP3.08
Rot. Bonds6

About 1-[4-[2-(2-methoxy-5-propan-2-ylphenyl)acetyl]piperazin-1-yl]-3-methylbutan-1-one

1-[4-[2-(2-methoxy-5-propan-2-ylphenyl)acetyl]piperazin-1-yl]-3-methylbutan-1-one (PubChem CID 110800955) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is 1-[4-[2-(2-methoxy-5-propan-2-ylphenyl)acetyl]piperazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[2-(2-methoxy-5-propan-2-ylphenyl)acetyl]piperazin-1-yl]-3-methylbutan-1-one
PubChem CID110800955
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name1-[4-[2-(2-methoxy-5-propan-2-ylphenyl)acetyl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCOc1ccc(C(C)C)cc1CC(=O)N1CCN(C(=O)CC(C)C)CC1
InChIInChI=1S/C21H32N2O3/c1-15(2)12-20(24)22-8-10-23(11-9-22)21(25)14-18-13-17(16(3)4)6-7-19(18)26-5/h6-7,13,15-16H,8-12,14H2,1-5H3
InChIKeyGUSUMVLQBDBARV-UHFFFAOYSA-N
XLogP3.08
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[2-(2-methoxy-4-propan-2-ylphenyl)acetyl]piperazin-1-yl]-3-methylbutan-1-one
CID 110800977
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(2-methoxy-5-propan-2-ylphenyl)ethanone
CID 110800529
1-(4-acetylpiperazin-1-yl)-2-(5-fluoro-2-methoxyphenyl)ethanone
CID 110767129
1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 742523
1-(4-acetylpiperazin-1-yl)-2-(2,5-dimethoxyphenyl)ethanone
CID 78821506
3-methyl-1-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one
CID 1203197
3-methyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one
CID 1203196
2-(2,5-dimethoxyphenyl)-1-pyrrolidin-1-ylethanone
CID 30147939
(2S)-1-[4-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperazin-1-yl]-2-methylbutan-1-one
CID 44625195
2-(2,5-dimethoxyphenyl)-1-piperidin-1-ylethanone
CID 30147943
3-methyl-1-[4-(2,4,6-trimethoxybenzoyl)piperazin-1-yl]butan-1-one
CID 110800904
methyl 4-[2-(2,5-dimethoxyphenyl)acetyl]piperazine-1-carboxylate
CID 110803371

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-methoxy-5-propan-2-ylphenyl)acetyl]piperazin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-[2-(2-methoxy-5-propan-2-ylphenyl)acetyl]piperazin-1-yl]-3-methylbutan-1-one (CID 110800955) is 1-[4-[2-(2-methoxy-5-propan-2-ylphenyl)acetyl]piperazin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[2-(2-methoxy-5-propan-2-ylphenyl)acetyl]piperazin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[2-(2-methoxy-5-propan-2-ylphenyl)acetyl]piperazin-1-yl]-3-methylbutan-1-one is COc1ccc(C(C)C)cc1CC(=O)N1CCN(C(=O)CC(C)C)CC1.
What is the InChIKey of 1-[4-[2-(2-methoxy-5-propan-2-ylphenyl)acetyl]piperazin-1-yl]-3-methylbutan-1-one?
The InChIKey is GUSUMVLQBDBARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-15(2)12-20(24)22-8-10-23(11-9-22)21(25)14-18-13-17(16(3)4)6-7-19(18)26-5/h6-7,13,15-16H,8-12,14H2,1-5H3.
What are the key properties of 1-[4-[2-(2-methoxy-5-propan-2-ylphenyl)acetyl]piperazin-1-yl]-3-methylbutan-1-one?
1-[4-[2-(2-methoxy-5-propan-2-ylphenyl)acetyl]piperazin-1-yl]-3-methylbutan-1-one has a molecular weight of 360.50 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-methoxy-5-propan-2-ylphenyl)acetyl]piperazin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 110800955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).