butyl 4-[3-(3-acetamidophenoxy)propylcarbamoylamino]benzoate

C23H29N3O5 — CID 3338314

IUPACbutyl 4-[3-(3-acetamidophenoxy)propylcarbamoylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)NCCCOc2cccc(NC(C)=O)c2)cc1
InChIInChI=1S/C23H29N3O5/c1-3-4-14-31-22(28)18-9-11-19(12-10-18)26-23(29)24-13-6-15-30-21-8-5-7-20(16-21)25-17(2)27/h5,7-12,16H,3-4,6,13-15H2,1-2H3,(H,25,27)(H2,24,26,29)
InChIKeyVZQPDVFUGCPNCT-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.19
Rot. Bonds11

About butyl 4-[3-(3-acetamidophenoxy)propylcarbamoylamino]benzoate

butyl 4-[3-(3-acetamidophenoxy)propylcarbamoylamino]benzoate (PubChem CID 3338314) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is butyl 4-[3-(3-acetamidophenoxy)propylcarbamoylamino]benzoate.

Molecular Properties

Compound Namebutyl 4-[3-(3-acetamidophenoxy)propylcarbamoylamino]benzoate
PubChem CID3338314
Molecular FormulaC23H29N3O5
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Namebutyl 4-[3-(3-acetamidophenoxy)propylcarbamoylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)NCCCOc2cccc(NC(C)=O)c2)cc1
InChIInChI=1S/C23H29N3O5/c1-3-4-14-31-22(28)18-9-11-19(12-10-18)26-23(29)24-13-6-15-30-21-8-5-7-20(16-21)25-17(2)27/h5,7-12,16H,3-4,6,13-15H2,1-2H3,(H,25,27)(H2,24,26,29)
InChIKeyVZQPDVFUGCPNCT-UHFFFAOYSA-N
XLogP4.19
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[3-[(4-propan-2-ylphenyl)carbamoylamino]propoxy]phenyl]acetamide
CID 3810433
N-[3-[3-[(4-cyanophenyl)carbamoylamino]propoxy]phenyl]acetamide
CID 74229032
N-[3-(3-phenoxypropylcarbamoylamino)phenyl]acetamide
CID 108883171
ethyl 4-[2-(3-ethylphenoxy)ethylcarbamoylamino]benzoate
CID 112971975
butyl 2-(3-acetamidophenoxy)acetate
CID 54941709
1-(4-acetylphenyl)-3-[2-(3-ethylphenoxy)ethyl]urea
CID 112971952
butyl 4-[(4-fluorophenyl)carbamoylamino]benzoate
CID 11624073
[2-(4-acetamidophenyl)-2-oxoethyl] 4-butoxybenzoate
CID 8863260
3-(4-fluorophenoxy)propyl 3-acetamidobenzoate
CID 7418041
2-[3-(butylcarbamoylamino)phenoxy]-N-methylacetamide
CID 47202622
N-[4-[2-(4-ethoxyphenoxy)ethylcarbamoylamino]phenyl]acetamide
CID 112973214
propyl 4-[[2-oxo-2-(3-propoxyanilino)ethyl]amino]benzoate
CID 54812726

Frequently Asked Questions

What is the IUPAC name of butyl 4-[3-(3-acetamidophenoxy)propylcarbamoylamino]benzoate?
The IUPAC name of butyl 4-[3-(3-acetamidophenoxy)propylcarbamoylamino]benzoate (CID 3338314) is butyl 4-[3-(3-acetamidophenoxy)propylcarbamoylamino]benzoate.
What is the SMILES notation for butyl 4-[3-(3-acetamidophenoxy)propylcarbamoylamino]benzoate?
The canonical SMILES for butyl 4-[3-(3-acetamidophenoxy)propylcarbamoylamino]benzoate is CCCCOC(=O)c1ccc(NC(=O)NCCCOc2cccc(NC(C)=O)c2)cc1.
What is the InChIKey of butyl 4-[3-(3-acetamidophenoxy)propylcarbamoylamino]benzoate?
The InChIKey is VZQPDVFUGCPNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5/c1-3-4-14-31-22(28)18-9-11-19(12-10-18)26-23(29)24-13-6-15-30-21-8-5-7-20(16-21)25-17(2)27/h5,7-12,16H,3-4,6,13-15H2,1-2H3,(H,25,27)(H2,24,26,29).
What are the key properties of butyl 4-[3-(3-acetamidophenoxy)propylcarbamoylamino]benzoate?
butyl 4-[3-(3-acetamidophenoxy)propylcarbamoylamino]benzoate has a molecular weight of 427.50 g/mol, XLogP of 4.19, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[3-(3-acetamidophenoxy)propylcarbamoylamino]benzoate is sourced from PubChem (CID 3338314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).