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

C22H28N2O4 — CID 54820220

IUPACpropyl 4-[[2-(4-butoxyanilino)acetyl]amino]benzoate
SMILESCCCCOc1ccc(NCC(=O)Nc2ccc(C(=O)OCCC)cc2)cc1
InChIInChI=1S/C22H28N2O4/c1-3-5-15-27-20-12-10-18(11-13-20)23-16-21(25)24-19-8-6-17(7-9-19)22(26)28-14-4-2/h6-13,23H,3-5,14-16H2,1-2H3,(H,24,25)
InChIKeyJGZWZCBHCKMOAJ-UHFFFAOYSA-N
MW384.48 g/mol
LogP4.48
Rot. Bonds11

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

propyl 4-[[2-(4-butoxyanilino)acetyl]amino]benzoate (PubChem CID 54820220) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is propyl 4-[[2-(4-butoxyanilino)acetyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[[2-(4-butoxyanilino)acetyl]amino]benzoate
PubChem CID54820220
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Namepropyl 4-[[2-(4-butoxyanilino)acetyl]amino]benzoate
SMILESCCCCOc1ccc(NCC(=O)Nc2ccc(C(=O)OCCC)cc2)cc1
InChIInChI=1S/C22H28N2O4/c1-3-5-15-27-20-12-10-18(11-13-20)23-16-21(25)24-19-8-6-17(7-9-19)22(26)28-14-4-2/h6-13,23H,3-5,14-16H2,1-2H3,(H,24,25)
InChIKeyJGZWZCBHCKMOAJ-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': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

propyl 4-[[2-(4-hexoxyanilino)acetyl]amino]benzoate
CID 54820609
propyl 4-[[2-[4-(2-methoxyethoxy)anilino]-2-oxoethyl]amino]benzoate
CID 54813023
methyl 4-[[2-(4-butoxyanilino)-2-oxoethyl]amino]benzoate
CID 54816861
propyl 4-[[2-[4-(propanoylamino)anilino]acetyl]amino]benzoate
CID 54835426
propyl 4-[[2-(4-phenylmethoxyanilino)acetyl]amino]benzoate
CID 54822023
2-(4-propoxyanilino)-N-(4-propoxyphenyl)acetamide
CID 54820383
propyl 4-[[2-(4-bromoanilino)acetyl]amino]benzoate
CID 54810937
N-[4-[[2-(4-butoxyanilino)-2-oxoethyl]amino]phenyl]propanamide
CID 54835555
propyl 4-[[2-oxo-2-(3-propoxyanilino)ethyl]amino]benzoate
CID 54812726
N-[4-[[2-(4-butoxyanilino)acetyl]amino]phenyl]butanamide
CID 54820523
propyl 4-[3-(4-methylphenoxy)propanoylamino]benzoate
CID 108802763
propyl 4-[[2-(2-butoxyanilino)-2-oxoethyl]amino]benzoate
CID 54812902

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[2-(4-butoxyanilino)acetyl]amino]benzoate?
The IUPAC name of propyl 4-[[2-(4-butoxyanilino)acetyl]amino]benzoate (CID 54820220) is propyl 4-[[2-(4-butoxyanilino)acetyl]amino]benzoate.
What is the SMILES notation for propyl 4-[[2-(4-butoxyanilino)acetyl]amino]benzoate?
The canonical SMILES for propyl 4-[[2-(4-butoxyanilino)acetyl]amino]benzoate is CCCCOc1ccc(NCC(=O)Nc2ccc(C(=O)OCCC)cc2)cc1.
What is the InChIKey of propyl 4-[[2-(4-butoxyanilino)acetyl]amino]benzoate?
The InChIKey is JGZWZCBHCKMOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-3-5-15-27-20-12-10-18(11-13-20)23-16-21(25)24-19-8-6-17(7-9-19)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-(4-butoxyanilino)acetyl]amino]benzoate?
propyl 4-[[2-(4-butoxyanilino)acetyl]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-(4-butoxyanilino)acetyl]amino]benzoate is sourced from PubChem (CID 54820220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).