4-acetamido-2-butoxy-5-(ethylamino)benzoic acid

C15H22N2O4 — CID 155680018

IUPAC4-acetamido-2-butoxy-5-(ethylamino)benzoic acid
SMILESCCCCOc1cc(NC(C)=O)c(NCC)cc1C(=O)O
InChIInChI=1S/C15H22N2O4/c1-4-6-7-21-14-9-13(17-10(3)18)12(16-5-2)8-11(14)15(19)20/h8-9,16H,4-7H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyCYUFPBATXXRLRI-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.95
Rot. Bonds8

About 4-acetamido-2-butoxy-5-(ethylamino)benzoic acid

4-acetamido-2-butoxy-5-(ethylamino)benzoic acid (PubChem CID 155680018) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 4-acetamido-2-butoxy-5-(ethylamino)benzoic acid.

Molecular Properties

Compound Name4-acetamido-2-butoxy-5-(ethylamino)benzoic acid
PubChem CID155680018
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name4-acetamido-2-butoxy-5-(ethylamino)benzoic acid
SMILESCCCCOc1cc(NC(C)=O)c(NCC)cc1C(=O)O
InChIInChI=1S/C15H22N2O4/c1-4-6-7-21-14-9-13(17-10(3)18)12(16-5-2)8-11(14)15(19)20/h8-9,16H,4-7H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyCYUFPBATXXRLRI-UHFFFAOYSA-N
XLogP2.95
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Related Compounds

4-acetamido-2-butoxy-5-[3-(2-fluorophenyl)prop-2-enoylamino]benzoic acid
CID 155680051
2,5-dipentoxyterephthalic acid;dihydrochloride
CID 70289838
methyl 4-acetamido-2-butoxy-5-[(4-methoxyphenyl)methylamino]benzoate
CID 154637702
4,6-di(undecoxy)benzene-1,3-dicarboxylic acid
CID 101148089
N-(2,5-diheptoxy-4-iodophenyl)acetamide
CID 139913826
tert-butyl 4-acetamido-2-butoxy-5-[(2-chlorophenyl)methylamino]benzoate
CID 155680023
3,4,5-tributoxy-2-(2,3,4-tributoxy-6-carboxyphenyl)benzoic acid
CID 88855796
2-butoxy-5-methoxybenzoic acid
CID 43213162
methyl 4-acetamido-2-butoxy-5-(dibutylamino)benzoate
CID 154637703
tert-butyl 4-acetamido-2-butoxy-5-nitrobenzoate
CID 155680052
ethane;2-(ethylamino)-4,5-dimethoxybenzoic acid
CID 142222360
2-pentoxyterephthalic acid
CID 86182031

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-2-butoxy-5-(ethylamino)benzoic acid?
The IUPAC name of 4-acetamido-2-butoxy-5-(ethylamino)benzoic acid (CID 155680018) is 4-acetamido-2-butoxy-5-(ethylamino)benzoic acid.
What is the SMILES notation for 4-acetamido-2-butoxy-5-(ethylamino)benzoic acid?
The canonical SMILES for 4-acetamido-2-butoxy-5-(ethylamino)benzoic acid is CCCCOc1cc(NC(C)=O)c(NCC)cc1C(=O)O.
What is the InChIKey of 4-acetamido-2-butoxy-5-(ethylamino)benzoic acid?
The InChIKey is CYUFPBATXXRLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-4-6-7-21-14-9-13(17-10(3)18)12(16-5-2)8-11(14)15(19)20/h8-9,16H,4-7H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 4-acetamido-2-butoxy-5-(ethylamino)benzoic acid?
4-acetamido-2-butoxy-5-(ethylamino)benzoic acid has a molecular weight of 294.35 g/mol, XLogP of 2.95, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-2-butoxy-5-(ethylamino)benzoic acid is sourced from PubChem (CID 155680018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).