N-[3-(2-chloro-4-methylanilino)-3-oxopropyl]-4-(4-ethylphenyl)-4-oxobutanamide

C22H25ClN2O3 — CID 86883923

IUPACN-[3-(2-chloro-4-methylanilino)-3-oxopropyl]-4-(4-ethylphenyl)-4-oxobutanamide
SMILESCCc1ccc(C(=O)CCC(=O)NCCC(=O)Nc2ccc(C)cc2Cl)cc1
InChIInChI=1S/C22H25ClN2O3/c1-3-16-5-7-17(8-6-16)20(26)10-11-21(27)24-13-12-22(28)25-19-9-4-15(2)14-18(19)23/h4-9,14H,3,10-13H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyWYTZCRVIPAYDRV-UHFFFAOYSA-N
MW400.91 g/mol
LogP4.32
Rot. Bonds9

About N-[3-(2-chloro-4-methylanilino)-3-oxopropyl]-4-(4-ethylphenyl)-4-oxobutanamide

N-[3-(2-chloro-4-methylanilino)-3-oxopropyl]-4-(4-ethylphenyl)-4-oxobutanamide (PubChem CID 86883923) has the molecular formula C22H25ClN2O3 and a molecular weight of 400.91 g/mol. Its IUPAC name is N-[3-(2-chloro-4-methylanilino)-3-oxopropyl]-4-(4-ethylphenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[3-(2-chloro-4-methylanilino)-3-oxopropyl]-4-(4-ethylphenyl)-4-oxobutanamide
PubChem CID86883923
Molecular FormulaC22H25ClN2O3
Molecular Weight400.91 g/mol
Exact Mass400.16
IUPAC NameN-[3-(2-chloro-4-methylanilino)-3-oxopropyl]-4-(4-ethylphenyl)-4-oxobutanamide
SMILESCCc1ccc(C(=O)CCC(=O)NCCC(=O)Nc2ccc(C)cc2Cl)cc1
InChIInChI=1S/C22H25ClN2O3/c1-3-16-5-7-17(8-6-16)20(26)10-11-21(27)24-13-12-22(28)25-19-9-4-15(2)14-18(19)23/h4-9,14H,3,10-13H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyWYTZCRVIPAYDRV-UHFFFAOYSA-N
XLogP4.32
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl N-[3-(2-chloro-4-methylanilino)-3-oxopropyl]carbamate
CID 47064936
4-tert-butyl-N-[3-(2-chloro-4-methylanilino)-3-oxopropyl]benzamide
CID 7926606
N-(4-ethylphenyl)-4-(4-methylphenyl)-4-oxobutanamide
CID 2443081
N-(2,5-dimethylphenyl)-4-oxo-4-(4-propylphenyl)butanamide
CID 9314118
1-(2,4-dichlorophenyl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea
CID 108874450
3-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide
CID 111151317
N-(2-chloro-4-methylphenyl)-2-[(Z)-(4-ethylphenyl)methylideneamino]oxyacetamide
CID 7698913
3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide
CID 110954382
N-[3-(2-chloro-4-methylanilino)-3-oxopropyl]thiophene-2-carboxamide
CID 17497031
3-[[2-(2-chloro-4-methylanilino)-2-oxoethyl]amino]-N-ethyl-4-methylbenzamide
CID 55898253
N-[3-(4-bromo-2-chloroanilino)-3-oxopropyl]-3-methylbenzamide
CID 17191558
N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]propanamide
CID 111002393

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-4-methylanilino)-3-oxopropyl]-4-(4-ethylphenyl)-4-oxobutanamide?
The IUPAC name of N-[3-(2-chloro-4-methylanilino)-3-oxopropyl]-4-(4-ethylphenyl)-4-oxobutanamide (CID 86883923) is N-[3-(2-chloro-4-methylanilino)-3-oxopropyl]-4-(4-ethylphenyl)-4-oxobutanamide.
What is the SMILES notation for N-[3-(2-chloro-4-methylanilino)-3-oxopropyl]-4-(4-ethylphenyl)-4-oxobutanamide?
The canonical SMILES for N-[3-(2-chloro-4-methylanilino)-3-oxopropyl]-4-(4-ethylphenyl)-4-oxobutanamide is CCc1ccc(C(=O)CCC(=O)NCCC(=O)Nc2ccc(C)cc2Cl)cc1.
What is the InChIKey of N-[3-(2-chloro-4-methylanilino)-3-oxopropyl]-4-(4-ethylphenyl)-4-oxobutanamide?
The InChIKey is WYTZCRVIPAYDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O3/c1-3-16-5-7-17(8-6-16)20(26)10-11-21(27)24-13-12-22(28)25-19-9-4-15(2)14-18(19)23/h4-9,14H,3,10-13H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of N-[3-(2-chloro-4-methylanilino)-3-oxopropyl]-4-(4-ethylphenyl)-4-oxobutanamide?
N-[3-(2-chloro-4-methylanilino)-3-oxopropyl]-4-(4-ethylphenyl)-4-oxobutanamide has a molecular weight of 400.91 g/mol, XLogP of 4.32, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chloro-4-methylanilino)-3-oxopropyl]-4-(4-ethylphenyl)-4-oxobutanamide is sourced from PubChem (CID 86883923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).