4-(2,6-dimethylphenoxy)-1-[4-(3-methoxypropanoyl)piperazin-1-yl]butan-1-one

C20H30N2O4 — CID 108536173

IUPAC4-(2,6-dimethylphenoxy)-1-[4-(3-methoxypropanoyl)piperazin-1-yl]butan-1-one
SMILESCOCCC(=O)N1CCN(C(=O)CCCOc2c(C)cccc2C)CC1
InChIInChI=1S/C20H30N2O4/c1-16-6-4-7-17(2)20(16)26-14-5-8-18(23)21-10-12-22(13-11-21)19(24)9-15-25-3/h4,6-7H,5,8-15H2,1-3H3
InChIKeyYARPTCAOINAFTG-UHFFFAOYSA-N
MW362.47 g/mol
LogP2.17
Rot. Bonds8

About 4-(2,6-dimethylphenoxy)-1-[4-(3-methoxypropanoyl)piperazin-1-yl]butan-1-one

4-(2,6-dimethylphenoxy)-1-[4-(3-methoxypropanoyl)piperazin-1-yl]butan-1-one (PubChem CID 108536173) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is 4-(2,6-dimethylphenoxy)-1-[4-(3-methoxypropanoyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(2,6-dimethylphenoxy)-1-[4-(3-methoxypropanoyl)piperazin-1-yl]butan-1-one
PubChem CID108536173
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Name4-(2,6-dimethylphenoxy)-1-[4-(3-methoxypropanoyl)piperazin-1-yl]butan-1-one
SMILESCOCCC(=O)N1CCN(C(=O)CCCOc2c(C)cccc2C)CC1
InChIInChI=1S/C20H30N2O4/c1-16-6-4-7-17(2)20(16)26-14-5-8-18(23)21-10-12-22(13-11-21)19(24)9-15-25-3/h4,6-7H,5,8-15H2,1-3H3
InChIKeyYARPTCAOINAFTG-UHFFFAOYSA-N
XLogP2.17
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-butanoylpiperazin-1-yl)-4-(2,6-dimethylphenoxy)butan-1-one
CID 108569037
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-chlorophenoxy)-1-[4-(3-methoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536281
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
2,2-dichloro-N-[1-[4-(2,6-dimethylphenoxy)butanoyl]piperidin-4-yl]acetamide
CID 108565365
3-[1-[4-(2,6-dimethylphenoxy)butanoyl]piperidin-4-yl]-1,1-dimethylurea
CID 108565372
3-methoxy-1-[4-(naphthalene-1-carbonyl)piperazin-1-yl]propan-1-one
CID 108536410
4-(2,6-dimethylphenoxy)-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]butan-1-one
CID 108764444

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylphenoxy)-1-[4-(3-methoxypropanoyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 4-(2,6-dimethylphenoxy)-1-[4-(3-methoxypropanoyl)piperazin-1-yl]butan-1-one (CID 108536173) is 4-(2,6-dimethylphenoxy)-1-[4-(3-methoxypropanoyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(2,6-dimethylphenoxy)-1-[4-(3-methoxypropanoyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(2,6-dimethylphenoxy)-1-[4-(3-methoxypropanoyl)piperazin-1-yl]butan-1-one is COCCC(=O)N1CCN(C(=O)CCCOc2c(C)cccc2C)CC1.
What is the InChIKey of 4-(2,6-dimethylphenoxy)-1-[4-(3-methoxypropanoyl)piperazin-1-yl]butan-1-one?
The InChIKey is YARPTCAOINAFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-16-6-4-7-17(2)20(16)26-14-5-8-18(23)21-10-12-22(13-11-21)19(24)9-15-25-3/h4,6-7H,5,8-15H2,1-3H3.
What are the key properties of 4-(2,6-dimethylphenoxy)-1-[4-(3-methoxypropanoyl)piperazin-1-yl]butan-1-one?
4-(2,6-dimethylphenoxy)-1-[4-(3-methoxypropanoyl)piperazin-1-yl]butan-1-one has a molecular weight of 362.47 g/mol, XLogP of 2.17, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylphenoxy)-1-[4-(3-methoxypropanoyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 108536173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).