butyl 2-[3-(4-methylphenoxy)propylcarbamoylamino]benzoate

C22H28N2O4 — CID 108881291

IUPACbutyl 2-[3-(4-methylphenoxy)propylcarbamoylamino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)NCCCOc1ccc(C)cc1
InChIInChI=1S/C22H28N2O4/c1-3-4-15-28-21(25)19-8-5-6-9-20(19)24-22(26)23-14-7-16-27-18-12-10-17(2)11-13-18/h5-6,8-13H,3-4,7,14-16H2,1-2H3,(H2,23,24,26)
InChIKeyCUFRJXMSESUUPI-UHFFFAOYSA-N
MW384.48 g/mol
LogP4.54
Rot. Bonds10

About butyl 2-[3-(4-methylphenoxy)propylcarbamoylamino]benzoate

butyl 2-[3-(4-methylphenoxy)propylcarbamoylamino]benzoate (PubChem CID 108881291) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is butyl 2-[3-(4-methylphenoxy)propylcarbamoylamino]benzoate.

Molecular Properties

Compound Namebutyl 2-[3-(4-methylphenoxy)propylcarbamoylamino]benzoate
PubChem CID108881291
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Namebutyl 2-[3-(4-methylphenoxy)propylcarbamoylamino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)NCCCOc1ccc(C)cc1
InChIInChI=1S/C22H28N2O4/c1-3-4-15-28-21(25)19-8-5-6-9-20(19)24-22(26)23-14-7-16-27-18-12-10-17(2)11-13-18/h5-6,8-13H,3-4,7,14-16H2,1-2H3,(H2,23,24,26)
InChIKeyCUFRJXMSESUUPI-UHFFFAOYSA-N
XLogP4.54
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-(3-propoxypropylcarbamoylamino)benzoate
CID 3677749
butyl 2-[3-(2-chlorophenoxy)propylcarbamoylamino]benzoate
CID 108883426
butyl 2-[(4-propylphenoxy)methylcarbamoylamino]benzoate
CID 108879441
butyl 2-[2-(2-ethoxyphenyl)ethylcarbamoylamino]benzoate
CID 3399689
1-(2-chlorophenyl)-3-[3-(4-methylphenoxy)propyl]urea
CID 108881220
1-(2-methoxyphenyl)-3-[3-(4-methylphenoxy)propyl]urea
CID 108881211
butyl 2-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
CID 22564926
1-(2,3-dimethylphenyl)-3-[3-(4-methylphenoxy)propyl]urea
CID 108881295
1-(2-ethoxyphenyl)-3-[2-(4-methylphenoxy)ethyl]urea
CID 112970105
butyl 2-[2-(3-methoxyphenyl)ethylcarbamoylamino]benzoate
CID 3250064
butyl 2-(cyclopentylmethylcarbamoylamino)benzoate
CID 108902547
butyl 2-[(2-sulfanylphenyl)carbamoylamino]benzoate
CID 108886349

Frequently Asked Questions

What is the IUPAC name of butyl 2-[3-(4-methylphenoxy)propylcarbamoylamino]benzoate?
The IUPAC name of butyl 2-[3-(4-methylphenoxy)propylcarbamoylamino]benzoate (CID 108881291) is butyl 2-[3-(4-methylphenoxy)propylcarbamoylamino]benzoate.
What is the SMILES notation for butyl 2-[3-(4-methylphenoxy)propylcarbamoylamino]benzoate?
The canonical SMILES for butyl 2-[3-(4-methylphenoxy)propylcarbamoylamino]benzoate is CCCCOC(=O)c1ccccc1NC(=O)NCCCOc1ccc(C)cc1.
What is the InChIKey of butyl 2-[3-(4-methylphenoxy)propylcarbamoylamino]benzoate?
The InChIKey is CUFRJXMSESUUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-3-4-15-28-21(25)19-8-5-6-9-20(19)24-22(26)23-14-7-16-27-18-12-10-17(2)11-13-18/h5-6,8-13H,3-4,7,14-16H2,1-2H3,(H2,23,24,26).
What are the key properties of butyl 2-[3-(4-methylphenoxy)propylcarbamoylamino]benzoate?
butyl 2-[3-(4-methylphenoxy)propylcarbamoylamino]benzoate has a molecular weight of 384.48 g/mol, XLogP of 4.54, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[3-(4-methylphenoxy)propylcarbamoylamino]benzoate is sourced from PubChem (CID 108881291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).