methyl 4-acetamido-5-amino-2-butoxybenzoate

C14H20N2O4 — CID 44576511

IUPACmethyl 4-acetamido-5-amino-2-butoxybenzoate
SMILESCCCCOc1cc(NC(C)=O)c(N)cc1C(=O)OC
InChIInChI=1S/C14H20N2O4/c1-4-5-6-20-13-8-12(16-9(2)17)11(15)7-10(13)14(18)19-3/h7-8H,4-6,15H2,1-3H3,(H,16,17)
InChIKeyPUZBDUHWASCGFT-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.19
Rot. Bonds6

About methyl 4-acetamido-5-amino-2-butoxybenzoate

methyl 4-acetamido-5-amino-2-butoxybenzoate (PubChem CID 44576511) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is methyl 4-acetamido-5-amino-2-butoxybenzoate.

Molecular Properties

Compound Namemethyl 4-acetamido-5-amino-2-butoxybenzoate
PubChem CID44576511
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Namemethyl 4-acetamido-5-amino-2-butoxybenzoate
SMILESCCCCOc1cc(NC(C)=O)c(N)cc1C(=O)OC
InChIInChI=1S/C14H20N2O4/c1-4-5-6-20-13-8-12(16-9(2)17)11(15)7-10(13)14(18)19-3/h7-8H,4-6,15H2,1-3H3,(H,16,17)
InChIKeyPUZBDUHWASCGFT-UHFFFAOYSA-N
XLogP2.19
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-acetamido-5-amino-2-butoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-acetamido-5-amino-2-butoxybenzoate?
The IUPAC name of methyl 4-acetamido-5-amino-2-butoxybenzoate (CID 44576511) is methyl 4-acetamido-5-amino-2-butoxybenzoate.
What is the SMILES notation for methyl 4-acetamido-5-amino-2-butoxybenzoate?
The canonical SMILES for methyl 4-acetamido-5-amino-2-butoxybenzoate is CCCCOc1cc(NC(C)=O)c(N)cc1C(=O)OC.
What is the InChIKey of methyl 4-acetamido-5-amino-2-butoxybenzoate?
The InChIKey is PUZBDUHWASCGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-4-5-6-20-13-8-12(16-9(2)17)11(15)7-10(13)14(18)19-3/h7-8H,4-6,15H2,1-3H3,(H,16,17).
What are the key properties of methyl 4-acetamido-5-amino-2-butoxybenzoate?
methyl 4-acetamido-5-amino-2-butoxybenzoate has a molecular weight of 280.32 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetamido-5-amino-2-butoxybenzoate is sourced from PubChem (CID 44576511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).