(2S)-2-(4-chlorophenyl)-2-[4-[4-(4-methoxyphenoxy)butanoyl]piperazin-1-yl]acetamide

C23H28ClN3O4 — CID 26002524

IUPAC(2S)-2-(4-chlorophenyl)-2-[4-[4-(4-methoxyphenoxy)butanoyl]piperazin-1-yl]acetamide
SMILESCOc1ccc(OCCCC(=O)N2CCN([C@H](C(N)=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C23H28ClN3O4/c1-30-19-8-10-20(11-9-19)31-16-2-3-21(28)26-12-14-27(15-13-26)22(23(25)29)17-4-6-18(24)7-5-17/h4-11,22H,2-3,12-16H2,1H3,(H2,25,29)/t22-/m0/s1
InChIKeyYDCLIRZSPVTYQO-QFIPXVFZSA-N
MW445.95 g/mol
LogP2.88
Rot. Bonds9

About (2S)-2-(4-chlorophenyl)-2-[4-[4-(4-methoxyphenoxy)butanoyl]piperazin-1-yl]acetamide

(2S)-2-(4-chlorophenyl)-2-[4-[4-(4-methoxyphenoxy)butanoyl]piperazin-1-yl]acetamide (PubChem CID 26002524) has the molecular formula C23H28ClN3O4 and a molecular weight of 445.95 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-2-[4-[4-(4-methoxyphenoxy)butanoyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-2-[4-[4-(4-methoxyphenoxy)butanoyl]piperazin-1-yl]acetamide
PubChem CID26002524
Molecular FormulaC23H28ClN3O4
Molecular Weight445.95 g/mol
Exact Mass445.18
IUPAC Name(2S)-2-(4-chlorophenyl)-2-[4-[4-(4-methoxyphenoxy)butanoyl]piperazin-1-yl]acetamide
SMILESCOc1ccc(OCCCC(=O)N2CCN([C@H](C(N)=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C23H28ClN3O4/c1-30-19-8-10-20(11-9-19)31-16-2-3-21(28)26-12-14-27(15-13-26)22(23(25)29)17-4-6-18(24)7-5-17/h4-11,22H,2-3,12-16H2,1H3,(H2,25,29)/t22-/m0/s1
InChIKeyYDCLIRZSPVTYQO-QFIPXVFZSA-N
XLogP2.88
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methoxyphenoxy)-1-piperazin-1-ylbutan-1-one
CID 39284680
2-(4-methoxyphenyl)-2-piperazin-1-ylacetamide
CID 54891952
4-(4-chlorophenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one
CID 108753352
1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 46100707
3-(4-chlorophenoxy)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 55712977
1-[4-[2-(4-chlorophenoxy)propanoyl]piperazin-1-yl]-4-phenoxybutan-1-one
CID 108535916
5-[4-[(1S)-1-(4-methoxyphenyl)ethyl]piperazin-1-yl]-5-oxopentanoic acid
CID 2051092
(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylacetamide
CID 92642329
1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
CID 108546992
1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 46100506
1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one
CID 30807079
methyl 2-(4-chlorophenyl)-2-[4-[3-(4-cyanophenyl)propanoyl]piperazin-1-yl]acetate
CID 46431367

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-2-[4-[4-(4-methoxyphenoxy)butanoyl]piperazin-1-yl]acetamide?
The IUPAC name of (2S)-2-(4-chlorophenyl)-2-[4-[4-(4-methoxyphenoxy)butanoyl]piperazin-1-yl]acetamide (CID 26002524) is (2S)-2-(4-chlorophenyl)-2-[4-[4-(4-methoxyphenoxy)butanoyl]piperazin-1-yl]acetamide.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-2-[4-[4-(4-methoxyphenoxy)butanoyl]piperazin-1-yl]acetamide?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-2-[4-[4-(4-methoxyphenoxy)butanoyl]piperazin-1-yl]acetamide is COc1ccc(OCCCC(=O)N2CCN([C@H](C(N)=O)c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-2-[4-[4-(4-methoxyphenoxy)butanoyl]piperazin-1-yl]acetamide?
The InChIKey is YDCLIRZSPVTYQO-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H28ClN3O4/c1-30-19-8-10-20(11-9-19)31-16-2-3-21(28)26-12-14-27(15-13-26)22(23(25)29)17-4-6-18(24)7-5-17/h4-11,22H,2-3,12-16H2,1H3,(H2,25,29)/t22-/m0/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-2-[4-[4-(4-methoxyphenoxy)butanoyl]piperazin-1-yl]acetamide?
(2S)-2-(4-chlorophenyl)-2-[4-[4-(4-methoxyphenoxy)butanoyl]piperazin-1-yl]acetamide has a molecular weight of 445.95 g/mol, XLogP of 2.88, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-2-[4-[4-(4-methoxyphenoxy)butanoyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 26002524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).