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

C20H21Cl2N3O3 — CID 39758297

IUPACN-[4-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-4-oxobutyl]benzamide
SMILESCN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)CCCNC(=O)c1ccccc1
InChIInChI=1S/C20H21Cl2N3O3/c1-25(13-18(26)24-15-9-10-16(21)17(22)12-15)19(27)8-5-11-23-20(28)14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3,(H,23,28)(H,24,26)
InChIKeyZLPFWOACCPIZFW-UHFFFAOYSA-N
MW422.31 g/mol
LogP3.60
Rot. Bonds8

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

N-[4-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-4-oxobutyl]benzamide (PubChem CID 39758297) has the molecular formula C20H21Cl2N3O3 and a molecular weight of 422.31 g/mol. Its IUPAC name is N-[4-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-4-oxobutyl]benzamide.

Molecular Properties

Compound NameN-[4-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-4-oxobutyl]benzamide
PubChem CID39758297
Molecular FormulaC20H21Cl2N3O3
Molecular Weight422.31 g/mol
Exact Mass421.10
IUPAC NameN-[4-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-4-oxobutyl]benzamide
SMILESCN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)CCCNC(=O)c1ccccc1
InChIInChI=1S/C20H21Cl2N3O3/c1-25(13-18(26)24-15-9-10-16(21)17(22)12-15)19(27)8-5-11-23-20(28)14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3,(H,23,28)(H,24,26)
InChIKeyZLPFWOACCPIZFW-UHFFFAOYSA-N
XLogP3.60
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.31
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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]-2-ethoxybenzamide
CID 31183094
N-[4-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]-4-oxobutyl]benzamide
CID 39757435
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methylbenzamide
CID 7718956
N-[3-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-3-oxopropyl]furan-3-carboxamide
CID 38769575
N-[4-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-4-oxobutan-2-yl]benzamide
CID 55379421
N-[2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-2-methylbenzamide
CID 55347351
4-chloro-N-[3-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-3-oxopropyl]benzamide
CID 9494370
1-N-butyl-4-N-(3,4-dichlorophenyl)benzene-1,4-dicarboxamide
CID 109043815
2-(2-chloro-6-fluorophenyl)-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methylacetamide
CID 29359193
3-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanoic acid
CID 60704303
N-(2-anilino-2-oxoethyl)-4-chloro-N-methylbutanamide
CID 63307722
1-N-butyl-3-N-(3,4-dichlorophenyl)benzene-1,3-dicarboxamide
CID 109051224

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-4-oxobutyl]benzamide?
The IUPAC name of N-[4-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-4-oxobutyl]benzamide (CID 39758297) is N-[4-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-4-oxobutyl]benzamide.
What is the SMILES notation for N-[4-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-4-oxobutyl]benzamide?
The canonical SMILES for N-[4-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-4-oxobutyl]benzamide is CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)CCCNC(=O)c1ccccc1.
What is the InChIKey of N-[4-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-4-oxobutyl]benzamide?
The InChIKey is ZLPFWOACCPIZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O3/c1-25(13-18(26)24-15-9-10-16(21)17(22)12-15)19(27)8-5-11-23-20(28)14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3,(H,23,28)(H,24,26).
What are the key properties of N-[4-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-4-oxobutyl]benzamide?
N-[4-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-4-oxobutyl]benzamide has a molecular weight of 422.31 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-4-oxobutyl]benzamide is sourced from PubChem (CID 39758297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).