methyl 3-(5-acetamido-4-formyl-2-methoxyanilino)propanoate

C14H18N2O5 — CID 21484835

IUPACmethyl 3-(5-acetamido-4-formyl-2-methoxyanilino)propanoate
SMILESCOC(=O)CCNc1cc(NC(C)=O)c(C=O)cc1OC
InChIInChI=1S/C14H18N2O5/c1-9(18)16-11-7-12(15-5-4-14(19)21-3)13(20-2)6-10(11)8-17/h6-8,15H,4-5H2,1-3H3,(H,16,18)
InChIKeyAGRWGHFOFQIELZ-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.44
Rot. Bonds7

About methyl 3-(5-acetamido-4-formyl-2-methoxyanilino)propanoate

methyl 3-(5-acetamido-4-formyl-2-methoxyanilino)propanoate (PubChem CID 21484835) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is methyl 3-(5-acetamido-4-formyl-2-methoxyanilino)propanoate.

Molecular Properties

Compound Namemethyl 3-(5-acetamido-4-formyl-2-methoxyanilino)propanoate
PubChem CID21484835
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Namemethyl 3-(5-acetamido-4-formyl-2-methoxyanilino)propanoate
SMILESCOC(=O)CCNc1cc(NC(C)=O)c(C=O)cc1OC
InChIInChI=1S/C14H18N2O5/c1-9(18)16-11-7-12(15-5-4-14(19)21-3)13(20-2)6-10(11)8-17/h6-8,15H,4-5H2,1-3H3,(H,16,18)
InChIKeyAGRWGHFOFQIELZ-UHFFFAOYSA-N
XLogP1.44
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloro-2-formyl-4-methoxyphenyl)acetamide
CID 84791687
methyl 3-(2-amino-4,5-dimethoxyanilino)propanoate
CID 83001699
methyl 3-[5-acetamido-4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate
CID 155148661
3-(5-acetamido-2-methoxyanilino)propanoic acid
CID 54299266
methyl 4-(5-chloro-2,4-dimethoxyanilino)butanoate
CID 43377856
N-(5-formyl-2,3-dimethoxy-6-methylphenyl)acetamide
CID 84798477
N-(2,4,5-trimethoxyphenyl)acetamide
CID 54074808
tert-butyl N-(5-chloro-2-formyl-4-methoxyphenyl)carbamate
CID 84813438
methyl 4-(4-chloro-2-methoxy-5-methylanilino)butanoate
CID 43377816
N-(4-formyl-2,3-dimethoxyphenyl)acetamide
CID 84788904
methyl 3-(2,5-dimethylanilino)propanoate
CID 12999019
methyl 3-(4-formylanilino)propanoate
CID 21163305

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-acetamido-4-formyl-2-methoxyanilino)propanoate?
The IUPAC name of methyl 3-(5-acetamido-4-formyl-2-methoxyanilino)propanoate (CID 21484835) is methyl 3-(5-acetamido-4-formyl-2-methoxyanilino)propanoate.
What is the SMILES notation for methyl 3-(5-acetamido-4-formyl-2-methoxyanilino)propanoate?
The canonical SMILES for methyl 3-(5-acetamido-4-formyl-2-methoxyanilino)propanoate is COC(=O)CCNc1cc(NC(C)=O)c(C=O)cc1OC.
What is the InChIKey of methyl 3-(5-acetamido-4-formyl-2-methoxyanilino)propanoate?
The InChIKey is AGRWGHFOFQIELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-9(18)16-11-7-12(15-5-4-14(19)21-3)13(20-2)6-10(11)8-17/h6-8,15H,4-5H2,1-3H3,(H,16,18).
What are the key properties of methyl 3-(5-acetamido-4-formyl-2-methoxyanilino)propanoate?
methyl 3-(5-acetamido-4-formyl-2-methoxyanilino)propanoate has a molecular weight of 294.31 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-acetamido-4-formyl-2-methoxyanilino)propanoate is sourced from PubChem (CID 21484835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).