[4-[benzoyl(ethyl)amino]-3-(3,4-dichlorophenyl)butyl] acetate

C21H23Cl2NO3 — CID 22137542

IUPAC[4-[benzoyl(ethyl)amino]-3-(3,4-dichlorophenyl)butyl] acetate
SMILESCCN(CC(CCOC(C)=O)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
InChIInChI=1S/C21H23Cl2NO3/c1-3-24(21(26)16-7-5-4-6-8-16)14-18(11-12-27-15(2)25)17-9-10-19(22)20(23)13-17/h4-10,13,18H,3,11-12,14H2,1-2H3
InChIKeyGWXMEVAIOXCWEE-UHFFFAOYSA-N
MW408.33 g/mol
LogP5.19
Rot. Bonds8

About [4-[benzoyl(ethyl)amino]-3-(3,4-dichlorophenyl)butyl] acetate

[4-[benzoyl(ethyl)amino]-3-(3,4-dichlorophenyl)butyl] acetate (PubChem CID 22137542) has the molecular formula C21H23Cl2NO3 and a molecular weight of 408.33 g/mol. Its IUPAC name is [4-[benzoyl(ethyl)amino]-3-(3,4-dichlorophenyl)butyl] acetate.

Molecular Properties

Compound Name[4-[benzoyl(ethyl)amino]-3-(3,4-dichlorophenyl)butyl] acetate
PubChem CID22137542
Molecular FormulaC21H23Cl2NO3
Molecular Weight408.33 g/mol
Exact Mass407.11
IUPAC Name[4-[benzoyl(ethyl)amino]-3-(3,4-dichlorophenyl)butyl] acetate
SMILESCCN(CC(CCOC(C)=O)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
InChIInChI=1S/C21H23Cl2NO3/c1-3-24(21(26)16-7-5-4-6-8-16)14-18(11-12-27-15(2)25)17-9-10-19(22)20(23)13-17/h4-10,13,18H,3,11-12,14H2,1-2H3
InChIKeyGWXMEVAIOXCWEE-UHFFFAOYSA-N
XLogP5.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.33
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(3,4-dichlorophenyl)-4-oxobutyl]-N-ethylbenzamide
CID 22137550
N-[2-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)butyl]-N-methylbenzamide
CID 22137536
N-[2-(3,4-dichlorophenyl)propyl]-N-methylbenzamide
CID 22405750
N-[4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-(2-hydroxyethyl)benzamide
CID 15296471
N-[2-(3,4-dichlorophenyl)but-3-enyl]-N-methylbenzamide
CID 19066418
4-amino-3-(3,4-dichlorophenyl)-N,N-diethylbutanamide
CID 82139155
N-[4-[4-[benzoyl-(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide
CID 69113639
N-[4-[4-[benzoyl(cyclohexyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide
CID 69113868
[(3S)-4-acetyloxy-3-phenylbutyl] acetate
CID 100998511
3-[benzoyl(ethyl)amino]-2-methylpropanoic acid
CID 62827364
2-[(3,4-dichlorobenzoyl)-ethylamino]acetic acid
CID 54901166
CID 174412487
CID 174412487

Frequently Asked Questions

What is the IUPAC name of [4-[benzoyl(ethyl)amino]-3-(3,4-dichlorophenyl)butyl] acetate?
The IUPAC name of [4-[benzoyl(ethyl)amino]-3-(3,4-dichlorophenyl)butyl] acetate (CID 22137542) is [4-[benzoyl(ethyl)amino]-3-(3,4-dichlorophenyl)butyl] acetate.
What is the SMILES notation for [4-[benzoyl(ethyl)amino]-3-(3,4-dichlorophenyl)butyl] acetate?
The canonical SMILES for [4-[benzoyl(ethyl)amino]-3-(3,4-dichlorophenyl)butyl] acetate is CCN(CC(CCOC(C)=O)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1.
What is the InChIKey of [4-[benzoyl(ethyl)amino]-3-(3,4-dichlorophenyl)butyl] acetate?
The InChIKey is GWXMEVAIOXCWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2NO3/c1-3-24(21(26)16-7-5-4-6-8-16)14-18(11-12-27-15(2)25)17-9-10-19(22)20(23)13-17/h4-10,13,18H,3,11-12,14H2,1-2H3.
What are the key properties of [4-[benzoyl(ethyl)amino]-3-(3,4-dichlorophenyl)butyl] acetate?
[4-[benzoyl(ethyl)amino]-3-(3,4-dichlorophenyl)butyl] acetate has a molecular weight of 408.33 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[benzoyl(ethyl)amino]-3-(3,4-dichlorophenyl)butyl] acetate is sourced from PubChem (CID 22137542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).