1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-methoxyphenoxy)propan-1-one

C22H33N3O4 — CID 55505681

IUPAC1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-methoxyphenoxy)propan-1-one
SMILESCOc1ccc(OC(C)C(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)cc1
InChIInChI=1S/C22H33N3O4/c1-18(29-20-9-7-19(28-2)8-10-20)22(27)25-15-13-23(14-16-25)17-21(26)24-11-5-3-4-6-12-24/h7-10,18H,3-6,11-17H2,1-2H3
InChIKeyHTFNUDABEJJZEK-UHFFFAOYSA-N
MW403.52 g/mol
LogP2.01
Rot. Bonds6

About 1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-methoxyphenoxy)propan-1-one

1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-methoxyphenoxy)propan-1-one (PubChem CID 55505681) has the molecular formula C22H33N3O4 and a molecular weight of 403.52 g/mol. Its IUPAC name is 1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-methoxyphenoxy)propan-1-one.

Molecular Properties

Compound Name1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-methoxyphenoxy)propan-1-one
PubChem CID55505681
Molecular FormulaC22H33N3O4
Molecular Weight403.52 g/mol
Exact Mass403.25
IUPAC Name1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-methoxyphenoxy)propan-1-one
SMILESCOc1ccc(OC(C)C(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)cc1
InChIInChI=1S/C22H33N3O4/c1-18(29-20-9-7-19(28-2)8-10-20)22(27)25-15-13-23(14-16-25)17-21(26)24-11-5-3-4-6-12-24/h7-10,18H,3-6,11-17H2,1-2H3
InChIKeyHTFNUDABEJJZEK-UHFFFAOYSA-N
XLogP2.01
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-methoxyphenoxy)propan-1-one with MolForge

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Related Compounds

(2R)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(6-methoxynaphthalen-2-yl)propan-1-one
CID 25383842
2-(4-hydroxyphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 43143333
2-(4-hydroxyphenoxy)-1-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 108545473
4-[(2S)-2-(4-methoxyphenoxy)propanoyl]piperazine-1-carbaldehyde
CID 925146
(2S)-2-(4-methylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 94299244
2-[4-[2-(4-methylphenoxy)propanoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 78803715
2-[4-[2-(4-tert-butylphenoxy)propanoyl]piperazin-1-yl]-N-methylacetamide
CID 78801387
(2R)-2-(4-propan-2-ylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 95358331
methyl 4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxybenzoate
CID 60627945
1-(azepan-1-yl)-2-(4-methylsulfanylphenoxy)propan-1-one
CID 86909547
2-(4-ethylphenoxy)-1-[4-[2-(4-ethylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 4981285
3-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108543306

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-methoxyphenoxy)propan-1-one?
The IUPAC name of 1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-methoxyphenoxy)propan-1-one (CID 55505681) is 1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-methoxyphenoxy)propan-1-one.
What is the SMILES notation for 1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-methoxyphenoxy)propan-1-one?
The canonical SMILES for 1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-methoxyphenoxy)propan-1-one is COc1ccc(OC(C)C(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)cc1.
What is the InChIKey of 1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-methoxyphenoxy)propan-1-one?
The InChIKey is HTFNUDABEJJZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O4/c1-18(29-20-9-7-19(28-2)8-10-20)22(27)25-15-13-23(14-16-25)17-21(26)24-11-5-3-4-6-12-24/h7-10,18H,3-6,11-17H2,1-2H3.
What are the key properties of 1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-methoxyphenoxy)propan-1-one?
1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-methoxyphenoxy)propan-1-one has a molecular weight of 403.52 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-methoxyphenoxy)propan-1-one is sourced from PubChem (CID 55505681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).