N-[2-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]ethyl]-4-chlorobenzamide

C22H25ClN2O5 — CID 55761848

IUPACN-[2-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]ethyl]-4-chlorobenzamide
SMILESCOc1cc(C(C)=O)ccc1OCCCC(=O)NCCNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H25ClN2O5/c1-15(26)17-7-10-19(20(14-17)29-2)30-13-3-4-21(27)24-11-12-25-22(28)16-5-8-18(23)9-6-16/h5-10,14H,3-4,11-13H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyZLTUVTQHXUPLEY-UHFFFAOYSA-N
MW432.90 g/mol
LogP3.26
Rot. Bonds11

About N-[2-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]ethyl]-4-chlorobenzamide

N-[2-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]ethyl]-4-chlorobenzamide (PubChem CID 55761848) has the molecular formula C22H25ClN2O5 and a molecular weight of 432.90 g/mol. Its IUPAC name is N-[2-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]ethyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[2-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]ethyl]-4-chlorobenzamide
PubChem CID55761848
Molecular FormulaC22H25ClN2O5
Molecular Weight432.90 g/mol
Exact Mass432.15
IUPAC NameN-[2-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]ethyl]-4-chlorobenzamide
SMILESCOc1cc(C(C)=O)ccc1OCCCC(=O)NCCNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H25ClN2O5/c1-15(26)17-7-10-19(20(14-17)29-2)30-13-3-4-21(27)24-11-12-25-22(28)16-5-8-18(23)9-6-16/h5-10,14H,3-4,11-13H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyZLTUVTQHXUPLEY-UHFFFAOYSA-N
XLogP3.26
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.90
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-(2,4-dichlorophenoxy)butanoylamino]ethyl]-4-methoxybenzamide
CID 55878941
4-(4-acetyl-2-methoxyphenoxy)-N-[2-(2,6-dichlorophenyl)ethyl]butanamide
CID 60566414
4-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]-N-propylbenzamide
CID 55894328
4-(4-acetyl-2-methoxyphenoxy)-N'-[4-(2,4-dichlorophenoxy)butanoyl]butanehydrazide
CID 55741701
2-(4-acetyl-2-methoxyphenoxy)-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 2709028
4-(4-acetyl-2-methoxyphenoxy)-N-[3-[ethylsulfonyl(methyl)amino]propyl]butanamide
CID 55749212
1-[3-methoxy-4-(3-methoxypropoxy)phenyl]ethanone
CID 60778711
4-(4-acetyl-2-methoxyphenoxy)-N-(4-amino-3,5-dichlorophenyl)butanamide
CID 55789835
4-(4-acetyl-2-methoxyphenoxy)-N-(3-bromo-4-methylphenyl)butanamide
CID 55738606
1-[4-[2-(2,4-dichlorophenoxy)ethoxy]-3-methoxyphenyl]ethanone
CID 112788064
4-(4-acetyl-2-methoxyphenoxy)-N-[4-(4-methylpiperidin-1-yl)butyl]butanamide
CID 55743530
4-(4-acetyl-2-methoxyphenoxy)-N-(2-aminophenyl)butanamide
CID 119422412

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]ethyl]-4-chlorobenzamide?
The IUPAC name of N-[2-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]ethyl]-4-chlorobenzamide (CID 55761848) is N-[2-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]ethyl]-4-chlorobenzamide.
What is the SMILES notation for N-[2-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]ethyl]-4-chlorobenzamide?
The canonical SMILES for N-[2-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]ethyl]-4-chlorobenzamide is COc1cc(C(C)=O)ccc1OCCCC(=O)NCCNC(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[2-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]ethyl]-4-chlorobenzamide?
The InChIKey is ZLTUVTQHXUPLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O5/c1-15(26)17-7-10-19(20(14-17)29-2)30-13-3-4-21(27)24-11-12-25-22(28)16-5-8-18(23)9-6-16/h5-10,14H,3-4,11-13H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of N-[2-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]ethyl]-4-chlorobenzamide?
N-[2-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]ethyl]-4-chlorobenzamide has a molecular weight of 432.90 g/mol, XLogP of 3.26, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]ethyl]-4-chlorobenzamide is sourced from PubChem (CID 55761848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).