methyl 3-[acetyl-[3-(3-chloro-4-methylanilino)-3-oxopropyl]amino]benzoate

C20H21ClN2O4 — CID 113131424

IUPACmethyl 3-[acetyl-[3-(3-chloro-4-methylanilino)-3-oxopropyl]amino]benzoate
SMILESCOC(=O)c1cccc(N(CCC(=O)Nc2ccc(C)c(Cl)c2)C(C)=O)c1
InChIInChI=1S/C20H21ClN2O4/c1-13-7-8-16(12-18(13)21)22-19(25)9-10-23(14(2)24)17-6-4-5-15(11-17)20(26)27-3/h4-8,11-12H,9-10H2,1-3H3,(H,22,25)
InChIKeyREYNTHVMSGKTEZ-UHFFFAOYSA-N
MW388.85 g/mol
LogP3.82
Rot. Bonds6

About methyl 3-[acetyl-[3-(3-chloro-4-methylanilino)-3-oxopropyl]amino]benzoate

methyl 3-[acetyl-[3-(3-chloro-4-methylanilino)-3-oxopropyl]amino]benzoate (PubChem CID 113131424) has the molecular formula C20H21ClN2O4 and a molecular weight of 388.85 g/mol. Its IUPAC name is methyl 3-[acetyl-[3-(3-chloro-4-methylanilino)-3-oxopropyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[acetyl-[3-(3-chloro-4-methylanilino)-3-oxopropyl]amino]benzoate
PubChem CID113131424
Molecular FormulaC20H21ClN2O4
Molecular Weight388.85 g/mol
Exact Mass388.12
IUPAC Namemethyl 3-[acetyl-[3-(3-chloro-4-methylanilino)-3-oxopropyl]amino]benzoate
SMILESCOC(=O)c1cccc(N(CCC(=O)Nc2ccc(C)c(Cl)c2)C(C)=O)c1
InChIInChI=1S/C20H21ClN2O4/c1-13-7-8-16(12-18(13)21)22-19(25)9-10-23(14(2)24)17-6-4-5-15(11-17)20(26)27-3/h4-8,11-12H,9-10H2,1-3H3,(H,22,25)
InChIKeyREYNTHVMSGKTEZ-UHFFFAOYSA-N
XLogP3.82
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[acetyl-[3-(3-chloro-4-methylanilino)-3-oxopropyl]amino]benzoate with MolForge

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Related Compounds

3-(N-acetyl-3-methylanilino)-N-(3-chloro-4-methylphenyl)propanamide
CID 113123845
methyl 3-[acetyl-[3-(3-methylanilino)-3-oxopropyl]amino]benzoate
CID 113131394
methyl 4-[3-(N,3-diacetylanilino)propanoylamino]benzoate
CID 113130750
methyl 3-[acetyl-[3-(2-methylanilino)-3-oxopropyl]amino]benzoate
CID 113131393
3-(N-acetyl-3-chloro-4-methylanilino)-N-(4-acetylphenyl)propanamide
CID 113128077
methyl 3-[3-(3-chloro-4-methylanilino)propanoylamino]benzoate
CID 109038691
3-(N-acetyl-2-methylanilino)-N-(3-chloro-4-methylphenyl)propanamide
CID 113123650
3-(N-acetyl-2-methoxyanilino)-N-(3-chloro-4-methylphenyl)propanamide
CID 113128809
methyl 3-[3-(N-acetyl-4-methoxyanilino)propanoylamino]benzoate
CID 113129180
methyl 3-[acetyl-[2-(4-chloroanilino)-2-oxoethyl]amino]benzoate
CID 113176290
methyl 3-[acetyl-[3-(2-methoxyanilino)-3-oxopropyl]amino]benzoate
CID 113131426
3-(N-acetyl-3-methylanilino)-N-(3-chloro-4-fluorophenyl)propanamide
CID 113123846

Frequently Asked Questions

What is the IUPAC name of methyl 3-[acetyl-[3-(3-chloro-4-methylanilino)-3-oxopropyl]amino]benzoate?
The IUPAC name of methyl 3-[acetyl-[3-(3-chloro-4-methylanilino)-3-oxopropyl]amino]benzoate (CID 113131424) is methyl 3-[acetyl-[3-(3-chloro-4-methylanilino)-3-oxopropyl]amino]benzoate.
What is the SMILES notation for methyl 3-[acetyl-[3-(3-chloro-4-methylanilino)-3-oxopropyl]amino]benzoate?
The canonical SMILES for methyl 3-[acetyl-[3-(3-chloro-4-methylanilino)-3-oxopropyl]amino]benzoate is COC(=O)c1cccc(N(CCC(=O)Nc2ccc(C)c(Cl)c2)C(C)=O)c1.
What is the InChIKey of methyl 3-[acetyl-[3-(3-chloro-4-methylanilino)-3-oxopropyl]amino]benzoate?
The InChIKey is REYNTHVMSGKTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4/c1-13-7-8-16(12-18(13)21)22-19(25)9-10-23(14(2)24)17-6-4-5-15(11-17)20(26)27-3/h4-8,11-12H,9-10H2,1-3H3,(H,22,25).
What are the key properties of methyl 3-[acetyl-[3-(3-chloro-4-methylanilino)-3-oxopropyl]amino]benzoate?
methyl 3-[acetyl-[3-(3-chloro-4-methylanilino)-3-oxopropyl]amino]benzoate has a molecular weight of 388.85 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[acetyl-[3-(3-chloro-4-methylanilino)-3-oxopropyl]amino]benzoate is sourced from PubChem (CID 113131424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).