4-[4-(4-acetylphenoxy)butanoylamino]-2-chloro-N-[2-(dimethylamino)ethyl]benzamide

C23H28ClN3O4 — CID 71911956

IUPAC4-[4-(4-acetylphenoxy)butanoylamino]-2-chloro-N-[2-(dimethylamino)ethyl]benzamide
SMILESCC(=O)c1ccc(OCCCC(=O)Nc2ccc(C(=O)NCCN(C)C)c(Cl)c2)cc1
InChIInChI=1S/C23H28ClN3O4/c1-16(28)17-6-9-19(10-7-17)31-14-4-5-22(29)26-18-8-11-20(21(24)15-18)23(30)25-12-13-27(2)3/h6-11,15H,4-5,12-14H2,1-3H3,(H,25,30)(H,26,29)
InChIKeyREXIIVKTDZRKBO-UHFFFAOYSA-N
MW445.95 g/mol
LogP3.63
Rot. Bonds11

About 4-[4-(4-acetylphenoxy)butanoylamino]-2-chloro-N-[2-(dimethylamino)ethyl]benzamide

4-[4-(4-acetylphenoxy)butanoylamino]-2-chloro-N-[2-(dimethylamino)ethyl]benzamide (PubChem CID 71911956) has the molecular formula C23H28ClN3O4 and a molecular weight of 445.95 g/mol. Its IUPAC name is 4-[4-(4-acetylphenoxy)butanoylamino]-2-chloro-N-[2-(dimethylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-[4-(4-acetylphenoxy)butanoylamino]-2-chloro-N-[2-(dimethylamino)ethyl]benzamide
PubChem CID71911956
Molecular FormulaC23H28ClN3O4
Molecular Weight445.95 g/mol
Exact Mass445.18
IUPAC Name4-[4-(4-acetylphenoxy)butanoylamino]-2-chloro-N-[2-(dimethylamino)ethyl]benzamide
SMILESCC(=O)c1ccc(OCCCC(=O)Nc2ccc(C(=O)NCCN(C)C)c(Cl)c2)cc1
InChIInChI=1S/C23H28ClN3O4/c1-16(28)17-6-9-19(10-7-17)31-14-4-5-22(29)26-18-8-11-20(21(24)15-18)23(30)25-12-13-27(2)3/h6-11,15H,4-5,12-14H2,1-3H3,(H,25,30)(H,26,29)
InChIKeyREXIIVKTDZRKBO-UHFFFAOYSA-N
XLogP3.63
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 53.63
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

4-(4-acetylphenoxy)-N-(3-chloro-4-fluorophenyl)butanamide
CID 2634671
2-chloro-N-[2-(dimethylamino)ethyl]-4-methoxybenzamide
CID 110763480
N-(4-acetylphenyl)-4-(4-ethoxyphenoxy)butanamide
CID 7732574
methyl 4-[4-(4-acetylphenoxy)butanoylamino]benzoate
CID 7741287
4-[4-(4-acetylphenoxy)butanoylamino]-N-(4-ethoxyphenyl)benzamide
CID 4270360
4-(4-acetylphenoxy)-N-(4-methylsulfanylphenyl)butanamide
CID 27364869
2-chloro-N-[2-(dimethylamino)ethyl]-4-(methanesulfonamido)benzamide
CID 43908500
N-[3-[3-chloro-4-(2-methoxyethylcarbamoyl)anilino]-3-oxopropyl]naphthalene-2-carboxamide
CID 55877259
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate
CID 31654142
4-(4-tert-butylphenoxy)-N-(3,4-dichlorophenyl)butanamide
CID 19173834
3-chloro-N-[4-[3-(dimethylamino)propoxy]phenyl]-4-methylbenzamide
CID 86898203
butyl 4-[4-(4-acetylphenoxy)butanoylamino]benzoate
CID 7926976

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-acetylphenoxy)butanoylamino]-2-chloro-N-[2-(dimethylamino)ethyl]benzamide?
The IUPAC name of 4-[4-(4-acetylphenoxy)butanoylamino]-2-chloro-N-[2-(dimethylamino)ethyl]benzamide (CID 71911956) is 4-[4-(4-acetylphenoxy)butanoylamino]-2-chloro-N-[2-(dimethylamino)ethyl]benzamide.
What is the SMILES notation for 4-[4-(4-acetylphenoxy)butanoylamino]-2-chloro-N-[2-(dimethylamino)ethyl]benzamide?
The canonical SMILES for 4-[4-(4-acetylphenoxy)butanoylamino]-2-chloro-N-[2-(dimethylamino)ethyl]benzamide is CC(=O)c1ccc(OCCCC(=O)Nc2ccc(C(=O)NCCN(C)C)c(Cl)c2)cc1.
What is the InChIKey of 4-[4-(4-acetylphenoxy)butanoylamino]-2-chloro-N-[2-(dimethylamino)ethyl]benzamide?
The InChIKey is REXIIVKTDZRKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O4/c1-16(28)17-6-9-19(10-7-17)31-14-4-5-22(29)26-18-8-11-20(21(24)15-18)23(30)25-12-13-27(2)3/h6-11,15H,4-5,12-14H2,1-3H3,(H,25,30)(H,26,29).
What are the key properties of 4-[4-(4-acetylphenoxy)butanoylamino]-2-chloro-N-[2-(dimethylamino)ethyl]benzamide?
4-[4-(4-acetylphenoxy)butanoylamino]-2-chloro-N-[2-(dimethylamino)ethyl]benzamide has a molecular weight of 445.95 g/mol, XLogP of 3.63, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-acetylphenoxy)butanoylamino]-2-chloro-N-[2-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 71911956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).