methyl 4-acetamido-5-amino-2-(3-methylbutoxy)benzoate

C15H22N2O4 — CID 44576316

IUPACmethyl 4-acetamido-5-amino-2-(3-methylbutoxy)benzoate
SMILESCOC(=O)c1cc(N)c(NC(C)=O)cc1OCCC(C)C
InChIInChI=1S/C15H22N2O4/c1-9(2)5-6-21-14-8-13(17-10(3)18)12(16)7-11(14)15(19)20-4/h7-9H,5-6,16H2,1-4H3,(H,17,18)
InChIKeyJNMNDDHCIMBZKD-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.44
Rot. Bonds6

About methyl 4-acetamido-5-amino-2-(3-methylbutoxy)benzoate

methyl 4-acetamido-5-amino-2-(3-methylbutoxy)benzoate (PubChem CID 44576316) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is methyl 4-acetamido-5-amino-2-(3-methylbutoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-acetamido-5-amino-2-(3-methylbutoxy)benzoate
PubChem CID44576316
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Namemethyl 4-acetamido-5-amino-2-(3-methylbutoxy)benzoate
SMILESCOC(=O)c1cc(N)c(NC(C)=O)cc1OCCC(C)C
InChIInChI=1S/C15H22N2O4/c1-9(2)5-6-21-14-8-13(17-10(3)18)12(16)7-11(14)15(19)20-4/h7-9H,5-6,16H2,1-4H3,(H,17,18)
InChIKeyJNMNDDHCIMBZKD-UHFFFAOYSA-N
XLogP2.44
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-acetamido-5-amino-2-(3-methylbutoxy)benzoate?
The IUPAC name of methyl 4-acetamido-5-amino-2-(3-methylbutoxy)benzoate (CID 44576316) is methyl 4-acetamido-5-amino-2-(3-methylbutoxy)benzoate.
What is the SMILES notation for methyl 4-acetamido-5-amino-2-(3-methylbutoxy)benzoate?
The canonical SMILES for methyl 4-acetamido-5-amino-2-(3-methylbutoxy)benzoate is COC(=O)c1cc(N)c(NC(C)=O)cc1OCCC(C)C.
What is the InChIKey of methyl 4-acetamido-5-amino-2-(3-methylbutoxy)benzoate?
The InChIKey is JNMNDDHCIMBZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-9(2)5-6-21-14-8-13(17-10(3)18)12(16)7-11(14)15(19)20-4/h7-9H,5-6,16H2,1-4H3,(H,17,18).
What are the key properties of methyl 4-acetamido-5-amino-2-(3-methylbutoxy)benzoate?
methyl 4-acetamido-5-amino-2-(3-methylbutoxy)benzoate has a molecular weight of 294.35 g/mol, XLogP of 2.44, 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-(3-methylbutoxy)benzoate is sourced from PubChem (CID 44576316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).