1-(4-butanoylpiperazin-1-yl)-4-(2,6-dimethylphenoxy)butan-1-one

C20H30N2O3 — CID 108569037

IUPAC1-(4-butanoylpiperazin-1-yl)-4-(2,6-dimethylphenoxy)butan-1-one
SMILESCCCC(=O)N1CCN(C(=O)CCCOc2c(C)cccc2C)CC1
InChIInChI=1S/C20H30N2O3/c1-4-7-18(23)21-11-13-22(14-12-21)19(24)10-6-15-25-20-16(2)8-5-9-17(20)3/h5,8-9H,4,6-7,10-15H2,1-3H3
InChIKeyGSSGCJBUJUEFJJ-UHFFFAOYSA-N
MW346.47 g/mol
LogP2.93
Rot. Bonds7

About 1-(4-butanoylpiperazin-1-yl)-4-(2,6-dimethylphenoxy)butan-1-one

1-(4-butanoylpiperazin-1-yl)-4-(2,6-dimethylphenoxy)butan-1-one (PubChem CID 108569037) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is 1-(4-butanoylpiperazin-1-yl)-4-(2,6-dimethylphenoxy)butan-1-one.

Molecular Properties

Compound Name1-(4-butanoylpiperazin-1-yl)-4-(2,6-dimethylphenoxy)butan-1-one
PubChem CID108569037
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name1-(4-butanoylpiperazin-1-yl)-4-(2,6-dimethylphenoxy)butan-1-one
SMILESCCCC(=O)N1CCN(C(=O)CCCOc2c(C)cccc2C)CC1
InChIInChI=1S/C20H30N2O3/c1-4-7-18(23)21-11-13-22(14-12-21)19(24)10-6-15-25-20-16(2)8-5-9-17(20)3/h5,8-9H,4,6-7,10-15H2,1-3H3
InChIKeyGSSGCJBUJUEFJJ-UHFFFAOYSA-N
XLogP2.93
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2,6-dimethylphenoxy)-1-[4-(3-methoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536173
1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-4-(2,6-dimethylphenoxy)butan-1-one
CID 108569040
4-(2,6-dimethylphenoxy)-1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]butan-1-one
CID 108534592
4-(2,6-dimethylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108546929
4-(2,6-dimethylphenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 108755393
4-(2,6-dimethylphenoxy)-1-(4-quinolin-2-ylpiperazin-1-yl)butan-1-one
CID 108764157
tert-butyl N-[2-[4-[4-(2,6-dimethylphenoxy)butanoyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543127
3-[1-[4-(2,6-dimethylphenoxy)butanoyl]piperidin-4-yl]-1,1-dimethylurea
CID 108565372
2,2-dichloro-N-[1-[4-(2,6-dimethylphenoxy)butanoyl]piperidin-4-yl]acetamide
CID 108565365
ethyl 4-[4-(2-methylphenoxy)butanoyl]piperazine-1-carboxylate
CID 108569168
4-(2,6-dimethylphenoxy)-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]butan-1-one
CID 108764444
N-[1-[4-(2,6-dimethylphenoxy)butanoyl]piperidin-4-yl]-4-methylbenzenesulfonamide
CID 108565354

Frequently Asked Questions

What is the IUPAC name of 1-(4-butanoylpiperazin-1-yl)-4-(2,6-dimethylphenoxy)butan-1-one?
The IUPAC name of 1-(4-butanoylpiperazin-1-yl)-4-(2,6-dimethylphenoxy)butan-1-one (CID 108569037) is 1-(4-butanoylpiperazin-1-yl)-4-(2,6-dimethylphenoxy)butan-1-one.
What is the SMILES notation for 1-(4-butanoylpiperazin-1-yl)-4-(2,6-dimethylphenoxy)butan-1-one?
The canonical SMILES for 1-(4-butanoylpiperazin-1-yl)-4-(2,6-dimethylphenoxy)butan-1-one is CCCC(=O)N1CCN(C(=O)CCCOc2c(C)cccc2C)CC1.
What is the InChIKey of 1-(4-butanoylpiperazin-1-yl)-4-(2,6-dimethylphenoxy)butan-1-one?
The InChIKey is GSSGCJBUJUEFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-4-7-18(23)21-11-13-22(14-12-21)19(24)10-6-15-25-20-16(2)8-5-9-17(20)3/h5,8-9H,4,6-7,10-15H2,1-3H3.
What are the key properties of 1-(4-butanoylpiperazin-1-yl)-4-(2,6-dimethylphenoxy)butan-1-one?
1-(4-butanoylpiperazin-1-yl)-4-(2,6-dimethylphenoxy)butan-1-one has a molecular weight of 346.47 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butanoylpiperazin-1-yl)-4-(2,6-dimethylphenoxy)butan-1-one is sourced from PubChem (CID 108569037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).