N-[4-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-4-oxobutyl]-2-ethoxybenzamide

C22H25Cl2N3O4 — CID 31183094

IUPACN-[4-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-4-oxobutyl]-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)NCCCC(=O)N(C)CC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H25Cl2N3O4/c1-3-31-19-8-5-4-7-16(19)22(30)25-12-6-9-21(29)27(2)14-20(28)26-15-10-11-17(23)18(24)13-15/h4-5,7-8,10-11,13H,3,6,9,12,14H2,1-2H3,(H,25,30)(H,26,28)
InChIKeyDQXNTHPRGMZBTA-UHFFFAOYSA-N
MW466.37 g/mol
LogP4.00
Rot. Bonds10

About N-[4-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-4-oxobutyl]-2-ethoxybenzamide

N-[4-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-4-oxobutyl]-2-ethoxybenzamide (PubChem CID 31183094) has the molecular formula C22H25Cl2N3O4 and a molecular weight of 466.37 g/mol. Its IUPAC name is N-[4-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-4-oxobutyl]-2-ethoxybenzamide.

Molecular Properties

Compound NameN-[4-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-4-oxobutyl]-2-ethoxybenzamide
PubChem CID31183094
Molecular FormulaC22H25Cl2N3O4
Molecular Weight466.37 g/mol
Exact Mass465.12
IUPAC NameN-[4-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-4-oxobutyl]-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)NCCCC(=O)N(C)CC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H25Cl2N3O4/c1-3-31-19-8-5-4-7-16(19)22(30)25-12-6-9-21(29)27(2)14-20(28)26-15-10-11-17(23)18(24)13-15/h4-5,7-8,10-11,13H,3,6,9,12,14H2,1-2H3,(H,25,30)(H,26,28)
InChIKeyDQXNTHPRGMZBTA-UHFFFAOYSA-N
XLogP4.00
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.37
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-4-oxobutyl]benzamide
CID 39758297
N-[4-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]-4-oxobutyl]benzamide
CID 39757435
N-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-2-ethoxybenzamide
CID 9165970
N-[2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-2-methylbenzamide
CID 55347351
2-ethoxy-N-[4-[4-(methylcarbamoyl)anilino]-4-oxobutyl]benzamide
CID 9091546
N-[4-(4-bromo-3-methylanilino)-4-oxobutyl]-2-ethoxybenzamide
CID 8500146
N-[4-(3-acetylanilino)-4-oxobutyl]-2-ethoxybenzamide
CID 9078863
2-ethoxy-N-[4-[(4-fluorophenyl)methyl-methylamino]-4-oxobutyl]benzamide
CID 55427222
N-[4-[3-(2,2-dimethylpropanoylamino)anilino]-4-oxobutyl]-2-ethoxybenzamide
CID 55532439
2-ethoxy-N-[4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-4-oxobutyl]benzamide
CID 38304030
N-[4-(2,3-dichloroanilino)-4-oxobutyl]-2-ethoxybenzamide
CID 26586169
2-ethoxy-N-[4-oxo-4-(N,3,5-trimethylanilino)butyl]benzamide
CID 55919133

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-4-oxobutyl]-2-ethoxybenzamide?
The IUPAC name of N-[4-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-4-oxobutyl]-2-ethoxybenzamide (CID 31183094) is N-[4-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-4-oxobutyl]-2-ethoxybenzamide.
What is the SMILES notation for N-[4-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-4-oxobutyl]-2-ethoxybenzamide?
The canonical SMILES for N-[4-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-4-oxobutyl]-2-ethoxybenzamide is CCOc1ccccc1C(=O)NCCCC(=O)N(C)CC(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[4-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-4-oxobutyl]-2-ethoxybenzamide?
The InChIKey is DQXNTHPRGMZBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N3O4/c1-3-31-19-8-5-4-7-16(19)22(30)25-12-6-9-21(29)27(2)14-20(28)26-15-10-11-17(23)18(24)13-15/h4-5,7-8,10-11,13H,3,6,9,12,14H2,1-2H3,(H,25,30)(H,26,28).
What are the key properties of N-[4-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-4-oxobutyl]-2-ethoxybenzamide?
N-[4-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-4-oxobutyl]-2-ethoxybenzamide has a molecular weight of 466.37 g/mol, XLogP of 4.00, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-4-oxobutyl]-2-ethoxybenzamide is sourced from PubChem (CID 31183094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).