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

C20H21ClN2O4 — CID 113131623

IUPACmethyl 3-[acetyl-[3-(3-methylanilino)-3-oxopropyl]amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(N(CCC(=O)Nc2cccc(C)c2)C(C)=O)c1
InChIInChI=1S/C20H21ClN2O4/c1-13-5-4-6-16(11-13)22-19(25)9-10-23(14(2)24)18-12-15(20(26)27-3)7-8-17(18)21/h4-8,11-12H,9-10H2,1-3H3,(H,22,25)
InChIKeyIYIGBBBOUZEAPN-UHFFFAOYSA-N
MW388.85 g/mol
LogP3.82
Rot. Bonds6

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

methyl 3-[acetyl-[3-(3-methylanilino)-3-oxopropyl]amino]-4-chlorobenzoate (PubChem CID 113131623) has the molecular formula C20H21ClN2O4 and a molecular weight of 388.85 g/mol. Its IUPAC name is methyl 3-[acetyl-[3-(3-methylanilino)-3-oxopropyl]amino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[acetyl-[3-(3-methylanilino)-3-oxopropyl]amino]-4-chlorobenzoate
PubChem CID113131623
Molecular FormulaC20H21ClN2O4
Molecular Weight388.85 g/mol
Exact Mass388.12
IUPAC Namemethyl 3-[acetyl-[3-(3-methylanilino)-3-oxopropyl]amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(N(CCC(=O)Nc2cccc(C)c2)C(C)=O)c1
InChIInChI=1S/C20H21ClN2O4/c1-13-5-4-6-16(11-13)22-19(25)9-10-23(14(2)24)18-12-15(20(26)27-3)7-8-17(18)21/h4-8,11-12H,9-10H2,1-3H3,(H,22,25)
InChIKeyIYIGBBBOUZEAPN-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

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Related Compounds

methyl 3-[acetyl-[3-(3-methylanilino)-3-oxopropyl]amino]benzoate
CID 113131394
methyl 3-[acetyl-[2-(4-methylanilino)-2-oxoethyl]amino]-4-chlorobenzoate
CID 113176551
methyl 3-[acetyl-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]-4-chlorobenzoate
CID 113131601
methyl 3-[acetyl-[3-(3-chloro-4-methylanilino)-3-oxopropyl]amino]benzoate
CID 113131424
3-(N-acetyl-2,3,4-trifluoroanilino)-N-(3-methylphenyl)propanamide
CID 113135257
methyl 3-[acetyl-[3-(3-methylbutylamino)-3-oxopropyl]amino]-4-chlorobenzoate
CID 113131614
methyl 3-[acetyl-[2-(phenylcarbamoylamino)ethyl]amino]-4-chlorobenzoate
CID 113062106
methyl 3-[3-(N-acetyl-2,3,4-trifluoroanilino)propanoylamino]benzoate
CID 113135306
3-(N-acetyl-2-fluoroanilino)-N-(3-methylphenyl)propanamide
CID 113126717
3-(N-acetyl-2,5-dichloroanilino)-N-(3-fluorophenyl)propanamide
CID 113134036
3-(N-acetyl-2,4-dimethylanilino)-N-(3-chlorophenyl)propanamide
CID 113124224
methyl 3-[acetyl-[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-4-chlorobenzoate
CID 113176577

Frequently Asked Questions

What is the IUPAC name of methyl 3-[acetyl-[3-(3-methylanilino)-3-oxopropyl]amino]-4-chlorobenzoate?
The IUPAC name of methyl 3-[acetyl-[3-(3-methylanilino)-3-oxopropyl]amino]-4-chlorobenzoate (CID 113131623) is methyl 3-[acetyl-[3-(3-methylanilino)-3-oxopropyl]amino]-4-chlorobenzoate.
What is the SMILES notation for methyl 3-[acetyl-[3-(3-methylanilino)-3-oxopropyl]amino]-4-chlorobenzoate?
The canonical SMILES for methyl 3-[acetyl-[3-(3-methylanilino)-3-oxopropyl]amino]-4-chlorobenzoate is COC(=O)c1ccc(Cl)c(N(CCC(=O)Nc2cccc(C)c2)C(C)=O)c1.
What is the InChIKey of methyl 3-[acetyl-[3-(3-methylanilino)-3-oxopropyl]amino]-4-chlorobenzoate?
The InChIKey is IYIGBBBOUZEAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4/c1-13-5-4-6-16(11-13)22-19(25)9-10-23(14(2)24)18-12-15(20(26)27-3)7-8-17(18)21/h4-8,11-12H,9-10H2,1-3H3,(H,22,25).
What are the key properties of methyl 3-[acetyl-[3-(3-methylanilino)-3-oxopropyl]amino]-4-chlorobenzoate?
methyl 3-[acetyl-[3-(3-methylanilino)-3-oxopropyl]amino]-4-chlorobenzoate 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-methylanilino)-3-oxopropyl]amino]-4-chlorobenzoate is sourced from PubChem (CID 113131623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).