methyl 4-[3-(3-chloro-4-methoxyanilino)propanoylamino]benzoate

C18H19ClN2O4 — CID 109039039

IUPACmethyl 4-[3-(3-chloro-4-methoxyanilino)propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCNc2ccc(OC)c(Cl)c2)cc1
InChIInChI=1S/C18H19ClN2O4/c1-24-16-8-7-14(11-15(16)19)20-10-9-17(22)21-13-5-3-12(4-6-13)18(23)25-2/h3-8,11,20H,9-10H2,1-2H3,(H,21,22)
InChIKeyKQXQJHZVFUITTF-UHFFFAOYSA-N
MW362.81 g/mol
LogP3.58
Rot. Bonds7

About methyl 4-[3-(3-chloro-4-methoxyanilino)propanoylamino]benzoate

methyl 4-[3-(3-chloro-4-methoxyanilino)propanoylamino]benzoate (PubChem CID 109039039) has the molecular formula C18H19ClN2O4 and a molecular weight of 362.81 g/mol. Its IUPAC name is methyl 4-[3-(3-chloro-4-methoxyanilino)propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(3-chloro-4-methoxyanilino)propanoylamino]benzoate
PubChem CID109039039
Molecular FormulaC18H19ClN2O4
Molecular Weight362.81 g/mol
Exact Mass362.10
IUPAC Namemethyl 4-[3-(3-chloro-4-methoxyanilino)propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCNc2ccc(OC)c(Cl)c2)cc1
InChIInChI=1S/C18H19ClN2O4/c1-24-16-8-7-14(11-15(16)19)20-10-9-17(22)21-13-5-3-12(4-6-13)18(23)25-2/h3-8,11,20H,9-10H2,1-2H3,(H,21,22)
InChIKeyKQXQJHZVFUITTF-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-3-(3,4-dimethylanilino)propanamide
CID 109035530
N-(3-chloro-4-methoxyphenyl)-3-(3-chloro-4-methylanilino)propanamide
CID 109038668
3-(3-chloro-4-methoxyanilino)-N-(4-ethoxyphenyl)propanamide
CID 109039023
N-(3-chloro-4-methoxyphenyl)-3-(4-propan-2-ylanilino)propanamide
CID 109036911
methyl 2-[[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]amino]benzoate
CID 109038974
methyl 4-[[3-(3,4-dimethylanilino)-3-oxopropyl]amino]benzoate
CID 109035468
3-(2-chloroanilino)-N-(3-chloro-4-methoxyphenyl)propanamide
CID 109037877
methyl 4-[[3-(4-acetylanilino)-3-oxopropyl]amino]benzoate
CID 109040990
3-(3-chloro-4-methoxyanilino)-N-(2-ethylphenyl)propanamide
CID 109036116
3-(3-chloro-4-methoxyanilino)-N-(2-methoxyethyl)propanamide
CID 109015076
methyl 4-(3-chloro-4-methoxyanilino)benzoate
CID 175119032
N,N'-bis(3-chloro-4-methoxyphenyl)hexanediamide
CID 4945268

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(3-chloro-4-methoxyanilino)propanoylamino]benzoate?
The IUPAC name of methyl 4-[3-(3-chloro-4-methoxyanilino)propanoylamino]benzoate (CID 109039039) is methyl 4-[3-(3-chloro-4-methoxyanilino)propanoylamino]benzoate.
What is the SMILES notation for methyl 4-[3-(3-chloro-4-methoxyanilino)propanoylamino]benzoate?
The canonical SMILES for methyl 4-[3-(3-chloro-4-methoxyanilino)propanoylamino]benzoate is COC(=O)c1ccc(NC(=O)CCNc2ccc(OC)c(Cl)c2)cc1.
What is the InChIKey of methyl 4-[3-(3-chloro-4-methoxyanilino)propanoylamino]benzoate?
The InChIKey is KQXQJHZVFUITTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O4/c1-24-16-8-7-14(11-15(16)19)20-10-9-17(22)21-13-5-3-12(4-6-13)18(23)25-2/h3-8,11,20H,9-10H2,1-2H3,(H,21,22).
What are the key properties of methyl 4-[3-(3-chloro-4-methoxyanilino)propanoylamino]benzoate?
methyl 4-[3-(3-chloro-4-methoxyanilino)propanoylamino]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 4-[3-(3-chloro-4-methoxyanilino)propanoylamino]benzoate is sourced from PubChem (CID 109039039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).