methyl 2-[[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]amino]benzoate

C18H19ClN2O4 — CID 109038974

IUPACmethyl 2-[[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NCCC(=O)Nc1ccc(OC)c(Cl)c1
InChIInChI=1S/C18H19ClN2O4/c1-24-16-8-7-12(11-14(16)19)21-17(22)9-10-20-15-6-4-3-5-13(15)18(23)25-2/h3-8,11,20H,9-10H2,1-2H3,(H,21,22)
InChIKeyWDAYFFZEOGMXFS-UHFFFAOYSA-N
MW362.81 g/mol
LogP3.58
Rot. Bonds7

About methyl 2-[[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]amino]benzoate

methyl 2-[[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]amino]benzoate (PubChem CID 109038974) has the molecular formula C18H19ClN2O4 and a molecular weight of 362.81 g/mol. Its IUPAC name is methyl 2-[[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]amino]benzoate
PubChem CID109038974
Molecular FormulaC18H19ClN2O4
Molecular Weight362.81 g/mol
Exact Mass362.10
IUPAC Namemethyl 2-[[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NCCC(=O)Nc1ccc(OC)c(Cl)c1
InChIInChI=1S/C18H19ClN2O4/c1-24-16-8-7-12(11-14(16)19)21-17(22)9-10-20-15-6-4-3-5-13(15)18(23)25-2/h3-8,11,20H,9-10H2,1-2H3,(H,21,22)
InChIKeyWDAYFFZEOGMXFS-UHFFFAOYSA-N
XLogP3.58
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.81
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]amino]benzoate
CID 109039007
3-(2-chloroanilino)-N-(3-chloro-4-methoxyphenyl)propanamide
CID 109037877
3-(2-tert-butylanilino)-N-(3-chloro-4-methoxyphenyl)propanamide
CID 109037309
methyl 2-[[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]amino]benzoate
CID 109039100
3-(4-chloro-2-methoxy-5-methylanilino)-N-(3-chloro-4-methoxyphenyl)propanamide
CID 109039005
methyl 2-[(3-chloro-4-methoxyphenyl)carbamoylamino]benzoate
CID 108991935
N-(3-chloro-4-methoxyphenyl)-3-(2,4-dimethoxyanilino)propanamide
CID 109038965
methyl 4-[3-(3-chloro-4-methoxyanilino)propanoylamino]benzoate
CID 109039039
N-(3-chloro-4-methoxyphenyl)-3-(3-chloro-4-methylanilino)propanamide
CID 109038668
N-(3-chloro-4-methoxyphenyl)-3-(3,4-dimethylanilino)propanamide
CID 109035530
3-(3-chloro-4-methoxyanilino)-N-(2-ethylphenyl)propanamide
CID 109036116
methyl 2-[3-(2-chloroanilino)propanoylamino]benzoate
CID 109037899

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]amino]benzoate?
The IUPAC name of methyl 2-[[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]amino]benzoate (CID 109038974) is methyl 2-[[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]amino]benzoate?
The canonical SMILES for methyl 2-[[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]amino]benzoate is COC(=O)c1ccccc1NCCC(=O)Nc1ccc(OC)c(Cl)c1.
What is the InChIKey of methyl 2-[[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]amino]benzoate?
The InChIKey is WDAYFFZEOGMXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O4/c1-24-16-8-7-12(11-14(16)19)21-17(22)9-10-20-15-6-4-3-5-13(15)18(23)25-2/h3-8,11,20H,9-10H2,1-2H3,(H,21,22).
What are the key properties of methyl 2-[[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]amino]benzoate?
methyl 2-[[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]amino]benzoate has a molecular weight of 362.81 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]amino]benzoate is sourced from PubChem (CID 109038974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).