propyl 4-[[2-(2-butoxyanilino)-2-oxoethyl]amino]benzoate

C22H28N2O4 — CID 54812902

IUPACpropyl 4-[[2-(2-butoxyanilino)-2-oxoethyl]amino]benzoate
SMILESCCCCOc1ccccc1NC(=O)CNc1ccc(C(=O)OCCC)cc1
InChIInChI=1S/C22H28N2O4/c1-3-5-15-27-20-9-7-6-8-19(20)24-21(25)16-23-18-12-10-17(11-13-18)22(26)28-14-4-2/h6-13,23H,3-5,14-16H2,1-2H3,(H,24,25)
InChIKeyLBUUKUHWKMQKMW-UHFFFAOYSA-N
MW384.48 g/mol
LogP4.48
Rot. Bonds11

About propyl 4-[[2-(2-butoxyanilino)-2-oxoethyl]amino]benzoate

propyl 4-[[2-(2-butoxyanilino)-2-oxoethyl]amino]benzoate (PubChem CID 54812902) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is propyl 4-[[2-(2-butoxyanilino)-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[[2-(2-butoxyanilino)-2-oxoethyl]amino]benzoate
PubChem CID54812902
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Namepropyl 4-[[2-(2-butoxyanilino)-2-oxoethyl]amino]benzoate
SMILESCCCCOc1ccccc1NC(=O)CNc1ccc(C(=O)OCCC)cc1
InChIInChI=1S/C22H28N2O4/c1-3-5-15-27-20-9-7-6-8-19(20)24-21(25)16-23-18-12-10-17(11-13-18)22(26)28-14-4-2/h6-13,23H,3-5,14-16H2,1-2H3,(H,24,25)
InChIKeyLBUUKUHWKMQKMW-UHFFFAOYSA-N
XLogP4.48
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[2-(2-ethoxyanilino)-2-oxoethyl]amino]benzoate
CID 51178437
4-[[2-(2-butoxyanilino)-2-oxoethyl]amino]-N,N-dimethylbenzamide
CID 54840638
propyl 4-[[2-(2-ethoxyanilino)acetyl]amino]benzoate
CID 54817296
N-(2-butoxyphenyl)-2-(4-heptoxyanilino)acetamide
CID 54822084
propyl 4-[[2-(4-butoxyanilino)acetyl]amino]benzoate
CID 54820220
2-anilino-N-(2-propoxyphenyl)acetamide
CID 51286142
N-[2-(2-phenoxyethoxy)phenyl]-2-(4-propoxyanilino)acetamide
CID 54820282
N-(2-butoxyphenyl)-2-[4-(2-methylpropoxy)anilino]acetamide
CID 54820437
N-(2-butoxyphenyl)-2-(4-prop-2-enoxyanilino)acetamide
CID 54821544
propyl 4-[[2-(4-hexoxyanilino)acetyl]amino]benzoate
CID 54820609
2-(2-butoxyanilino)-N-(4-propoxyphenyl)acetamide
CID 54828232
4-[[2-(2-butoxyanilino)acetyl]amino]-N-methylbenzamide
CID 54828140

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[2-(2-butoxyanilino)-2-oxoethyl]amino]benzoate?
The IUPAC name of propyl 4-[[2-(2-butoxyanilino)-2-oxoethyl]amino]benzoate (CID 54812902) is propyl 4-[[2-(2-butoxyanilino)-2-oxoethyl]amino]benzoate.
What is the SMILES notation for propyl 4-[[2-(2-butoxyanilino)-2-oxoethyl]amino]benzoate?
The canonical SMILES for propyl 4-[[2-(2-butoxyanilino)-2-oxoethyl]amino]benzoate is CCCCOc1ccccc1NC(=O)CNc1ccc(C(=O)OCCC)cc1.
What is the InChIKey of propyl 4-[[2-(2-butoxyanilino)-2-oxoethyl]amino]benzoate?
The InChIKey is LBUUKUHWKMQKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-3-5-15-27-20-9-7-6-8-19(20)24-21(25)16-23-18-12-10-17(11-13-18)22(26)28-14-4-2/h6-13,23H,3-5,14-16H2,1-2H3,(H,24,25).
What are the key properties of propyl 4-[[2-(2-butoxyanilino)-2-oxoethyl]amino]benzoate?
propyl 4-[[2-(2-butoxyanilino)-2-oxoethyl]amino]benzoate has a molecular weight of 384.48 g/mol, XLogP of 4.48, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[2-(2-butoxyanilino)-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 54812902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).