methyl 4-acetamido-2-butoxy-5-(dibutylamino)benzoate

C22H36N2O4 — CID 154637703

IUPACmethyl 4-acetamido-2-butoxy-5-(dibutylamino)benzoate
SMILESCCCCOc1cc(NC(C)=O)c(N(CCCC)CCCC)cc1C(=O)OC
InChIInChI=1S/C22H36N2O4/c1-6-9-12-24(13-10-7-2)20-15-18(22(26)27-5)21(28-14-11-8-3)16-19(20)23-17(4)25/h15-16H,6-14H2,1-5H3,(H,23,25)
InChIKeyAYAQPFRQOPGZJN-UHFFFAOYSA-N
MW392.54 g/mol
LogP5.02
Rot. Bonds13

About methyl 4-acetamido-2-butoxy-5-(dibutylamino)benzoate

methyl 4-acetamido-2-butoxy-5-(dibutylamino)benzoate (PubChem CID 154637703) has the molecular formula C22H36N2O4 and a molecular weight of 392.54 g/mol. Its IUPAC name is methyl 4-acetamido-2-butoxy-5-(dibutylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-acetamido-2-butoxy-5-(dibutylamino)benzoate
PubChem CID154637703
Molecular FormulaC22H36N2O4
Molecular Weight392.54 g/mol
Exact Mass392.27
IUPAC Namemethyl 4-acetamido-2-butoxy-5-(dibutylamino)benzoate
SMILESCCCCOc1cc(NC(C)=O)c(N(CCCC)CCCC)cc1C(=O)OC
InChIInChI=1S/C22H36N2O4/c1-6-9-12-24(13-10-7-2)20-15-18(22(26)27-5)21(28-14-11-8-3)16-19(20)23-17(4)25/h15-16H,6-14H2,1-5H3,(H,23,25)
InChIKeyAYAQPFRQOPGZJN-UHFFFAOYSA-N
XLogP5.02
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.54
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-acetamido-2-butoxy-5-(dibutylamino)benzoate?
The IUPAC name of methyl 4-acetamido-2-butoxy-5-(dibutylamino)benzoate (CID 154637703) is methyl 4-acetamido-2-butoxy-5-(dibutylamino)benzoate.
What is the SMILES notation for methyl 4-acetamido-2-butoxy-5-(dibutylamino)benzoate?
The canonical SMILES for methyl 4-acetamido-2-butoxy-5-(dibutylamino)benzoate is CCCCOc1cc(NC(C)=O)c(N(CCCC)CCCC)cc1C(=O)OC.
What is the InChIKey of methyl 4-acetamido-2-butoxy-5-(dibutylamino)benzoate?
The InChIKey is AYAQPFRQOPGZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O4/c1-6-9-12-24(13-10-7-2)20-15-18(22(26)27-5)21(28-14-11-8-3)16-19(20)23-17(4)25/h15-16H,6-14H2,1-5H3,(H,23,25).
What are the key properties of methyl 4-acetamido-2-butoxy-5-(dibutylamino)benzoate?
methyl 4-acetamido-2-butoxy-5-(dibutylamino)benzoate has a molecular weight of 392.54 g/mol, XLogP of 5.02, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetamido-2-butoxy-5-(dibutylamino)benzoate is sourced from PubChem (CID 154637703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).