1-[4-(4-ethoxy-3-methylbenzoyl)piperazin-1-yl]-3,3-dimethylbutan-1-one

C20H30N2O3 — CID 110803973

IUPAC1-[4-(4-ethoxy-3-methylbenzoyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
SMILESCCOc1ccc(C(=O)N2CCN(C(=O)CC(C)(C)C)CC2)cc1C
InChIInChI=1S/C20H30N2O3/c1-6-25-17-8-7-16(13-15(17)2)19(24)22-11-9-21(10-12-22)18(23)14-20(3,4)5/h7-8,13H,6,9-12,14H2,1-5H3
InChIKeyNAWSMUFNLFQEAD-UHFFFAOYSA-N
MW346.47 g/mol
LogP3.11
Rot. Bonds4

About 1-[4-(4-ethoxy-3-methylbenzoyl)piperazin-1-yl]-3,3-dimethylbutan-1-one

1-[4-(4-ethoxy-3-methylbenzoyl)piperazin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 110803973) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is 1-[4-(4-ethoxy-3-methylbenzoyl)piperazin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-(4-ethoxy-3-methylbenzoyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID110803973
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name1-[4-(4-ethoxy-3-methylbenzoyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
SMILESCCOc1ccc(C(=O)N2CCN(C(=O)CC(C)(C)C)CC2)cc1C
InChIInChI=1S/C20H30N2O3/c1-6-25-17-8-7-16(13-15(17)2)19(24)22-11-9-21(10-12-22)18(23)14-20(3,4)5/h7-8,13H,6,9-12,14H2,1-5H3
InChIKeyNAWSMUFNLFQEAD-UHFFFAOYSA-N
XLogP3.11
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-ethoxy-3-methylphenyl)-(4-ethylsulfonylpiperazin-1-yl)methanone
CID 110804678
1-[4-(4-ethoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]pentan-1-one
CID 110806705
[4-(4-ethoxy-3-methylbenzoyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 110802331
1-[4-(4-ethoxy-3-methylbenzoyl)piperazin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone
CID 110815280
1-[4-(4-ethoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110816716
(4-ethoxy-3-methylphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 86938426
[4-(4-ethoxy-3-methylbenzoyl)piperazin-1-yl]-(1,3-thiazolidin-4-yl)methanone
CID 110814495
(4-ethoxy-3-methylphenyl)-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]methanone
CID 86938536
2-[4-(azocane-1-carbonyl)-2-ethoxyphenoxy]-1-piperidin-1-ylethanone
CID 112793126
(3,4-diethoxyphenyl)-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 2674291
1-[4-(4-ethoxy-3-fluorobenzoyl)piperazin-1-yl]ethanone
CID 110762207
2-[4-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-2-ethoxyphenoxy]acetic acid
CID 119180326

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethoxy-3-methylbenzoyl)piperazin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[4-(4-ethoxy-3-methylbenzoyl)piperazin-1-yl]-3,3-dimethylbutan-1-one (CID 110803973) is 1-[4-(4-ethoxy-3-methylbenzoyl)piperazin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-(4-ethoxy-3-methylbenzoyl)piperazin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4-(4-ethoxy-3-methylbenzoyl)piperazin-1-yl]-3,3-dimethylbutan-1-one is CCOc1ccc(C(=O)N2CCN(C(=O)CC(C)(C)C)CC2)cc1C.
What is the InChIKey of 1-[4-(4-ethoxy-3-methylbenzoyl)piperazin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is NAWSMUFNLFQEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-6-25-17-8-7-16(13-15(17)2)19(24)22-11-9-21(10-12-22)18(23)14-20(3,4)5/h7-8,13H,6,9-12,14H2,1-5H3.
What are the key properties of 1-[4-(4-ethoxy-3-methylbenzoyl)piperazin-1-yl]-3,3-dimethylbutan-1-one?
1-[4-(4-ethoxy-3-methylbenzoyl)piperazin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 346.47 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethoxy-3-methylbenzoyl)piperazin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 110803973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).