butyl 3-[4-(4-methylphenoxy)butanoylamino]benzoate

C22H27NO4 — CID 19173477

IUPACbutyl 3-[4-(4-methylphenoxy)butanoylamino]benzoate
SMILESCCCCOC(=O)c1cccc(NC(=O)CCCOc2ccc(C)cc2)c1
InChIInChI=1S/C22H27NO4/c1-3-4-14-27-22(25)18-7-5-8-19(16-18)23-21(24)9-6-15-26-20-12-10-17(2)11-13-20/h5,7-8,10-13,16H,3-4,6,9,14-15H2,1-2H3,(H,23,24)
InChIKeyYNKJCMQBYLVDBI-UHFFFAOYSA-N
MW369.46 g/mol
LogP4.75
Rot. Bonds10

About butyl 3-[4-(4-methylphenoxy)butanoylamino]benzoate

butyl 3-[4-(4-methylphenoxy)butanoylamino]benzoate (PubChem CID 19173477) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is butyl 3-[4-(4-methylphenoxy)butanoylamino]benzoate.

Molecular Properties

Compound Namebutyl 3-[4-(4-methylphenoxy)butanoylamino]benzoate
PubChem CID19173477
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Namebutyl 3-[4-(4-methylphenoxy)butanoylamino]benzoate
SMILESCCCCOC(=O)c1cccc(NC(=O)CCCOc2ccc(C)cc2)c1
InChIInChI=1S/C22H27NO4/c1-3-4-14-27-22(25)18-7-5-8-19(16-18)23-21(24)9-6-15-26-20-12-10-17(2)11-13-20/h5,7-8,10-13,16H,3-4,6,9,14-15H2,1-2H3,(H,23,24)
InChIKeyYNKJCMQBYLVDBI-UHFFFAOYSA-N
XLogP4.75
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl 3-[4-(4-methylphenoxy)butanoylamino]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

propyl 3-[3-(4-methylphenoxy)propanoylamino]benzoate
CID 108802826
butyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate
CID 19237131
butyl 3-[4-(2-methoxyphenoxy)butanoylamino]benzoate
CID 19180963
propyl 3-[4-(4-chloro-3-methylphenoxy)butanoylamino]benzoate
CID 19191236
propyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate
CID 2072273
propyl 3-[3-(4-methylphenyl)propanoylamino]benzoate
CID 19220462
N-(3-chlorophenyl)-4-(4-methylphenoxy)butanamide
CID 2709974
butyl 3-[4-(2-nitrophenoxy)butanoylamino]benzoate
CID 84549806
butyl 3-[4-(2-bromo-4-tert-butylphenoxy)butanoylamino]benzoate
CID 19201838
butyl 4-[4-(4-ethylphenoxy)butanoylamino]benzoate
CID 19173521
butyl 4-[4-(4-acetylphenoxy)butanoylamino]benzoate
CID 7926976
ethyl 3-[3-(4-butoxyphenyl)prop-2-enoylamino]benzoate
CID 4138200

Frequently Asked Questions

What is the IUPAC name of butyl 3-[4-(4-methylphenoxy)butanoylamino]benzoate?
The IUPAC name of butyl 3-[4-(4-methylphenoxy)butanoylamino]benzoate (CID 19173477) is butyl 3-[4-(4-methylphenoxy)butanoylamino]benzoate.
What is the SMILES notation for butyl 3-[4-(4-methylphenoxy)butanoylamino]benzoate?
The canonical SMILES for butyl 3-[4-(4-methylphenoxy)butanoylamino]benzoate is CCCCOC(=O)c1cccc(NC(=O)CCCOc2ccc(C)cc2)c1.
What is the InChIKey of butyl 3-[4-(4-methylphenoxy)butanoylamino]benzoate?
The InChIKey is YNKJCMQBYLVDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-3-4-14-27-22(25)18-7-5-8-19(16-18)23-21(24)9-6-15-26-20-12-10-17(2)11-13-20/h5,7-8,10-13,16H,3-4,6,9,14-15H2,1-2H3,(H,23,24).
What are the key properties of butyl 3-[4-(4-methylphenoxy)butanoylamino]benzoate?
butyl 3-[4-(4-methylphenoxy)butanoylamino]benzoate has a molecular weight of 369.46 g/mol, XLogP of 4.75, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[4-(4-methylphenoxy)butanoylamino]benzoate is sourced from PubChem (CID 19173477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).