butyl 2-[(4-pyrrol-1-ylphenyl)carbamoylamino]benzoate

C22H23N3O3 — CID 108886698

IUPACbutyl 2-[(4-pyrrol-1-ylphenyl)carbamoylamino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)Nc1ccc(-n2cccc2)cc1
InChIInChI=1S/C22H23N3O3/c1-2-3-16-28-21(26)19-8-4-5-9-20(19)24-22(27)23-17-10-12-18(13-11-17)25-14-6-7-15-25/h4-15H,2-3,16H2,1H3,(H2,23,24,27)
InChIKeyJDWZVBXTFUFBSW-UHFFFAOYSA-N
MW377.44 g/mol
LogP5.08
Rot. Bonds7

About butyl 2-[(4-pyrrol-1-ylphenyl)carbamoylamino]benzoate

butyl 2-[(4-pyrrol-1-ylphenyl)carbamoylamino]benzoate (PubChem CID 108886698) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is butyl 2-[(4-pyrrol-1-ylphenyl)carbamoylamino]benzoate.

Molecular Properties

Compound Namebutyl 2-[(4-pyrrol-1-ylphenyl)carbamoylamino]benzoate
PubChem CID108886698
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Namebutyl 2-[(4-pyrrol-1-ylphenyl)carbamoylamino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)Nc1ccc(-n2cccc2)cc1
InChIInChI=1S/C22H23N3O3/c1-2-3-16-28-21(26)19-8-4-5-9-20(19)24-22(27)23-17-10-12-18(13-11-17)25-14-6-7-15-25/h4-15H,2-3,16H2,1H3,(H2,23,24,27)
InChIKeyJDWZVBXTFUFBSW-UHFFFAOYSA-N
XLogP5.08
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.44
LogP ≤ 55.08
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-[(2-sulfanylphenyl)carbamoylamino]benzoate
CID 108886349
butyl 2-[[2-[4-(dimethylamino)anilino]-2-oxoacetyl]amino]benzoate
CID 108514620
ethyl 2-[(4-ethoxyphenyl)carbamoylamino]benzoate
CID 108874271
butyl 2-(3-propoxypropylcarbamoylamino)benzoate
CID 3677749
ethyl 2-[(4-chlorophenyl)carbamoylamino]benzoate
CID 787988
butyl 2-(cyclopentylmethylcarbamoylamino)benzoate
CID 108902547
butyl 2-[(4-propylphenoxy)methylcarbamoylamino]benzoate
CID 108879441
butyl 2-[2-(2-ethoxyphenyl)ethylcarbamoylamino]benzoate
CID 3399689
ethyl 2-[(4-methoxycarbonylphenyl)carbamoylamino]benzoate
CID 108992396
dibutyl benzene-1,2-dicarboxylate
CID 69108201
butyl 2-[(4-bromophenyl)methylcarbamoylamino]benzoate
CID 108899421
butyl 2-[3-(4-methylphenoxy)propylcarbamoylamino]benzoate
CID 108881291

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(4-pyrrol-1-ylphenyl)carbamoylamino]benzoate?
The IUPAC name of butyl 2-[(4-pyrrol-1-ylphenyl)carbamoylamino]benzoate (CID 108886698) is butyl 2-[(4-pyrrol-1-ylphenyl)carbamoylamino]benzoate.
What is the SMILES notation for butyl 2-[(4-pyrrol-1-ylphenyl)carbamoylamino]benzoate?
The canonical SMILES for butyl 2-[(4-pyrrol-1-ylphenyl)carbamoylamino]benzoate is CCCCOC(=O)c1ccccc1NC(=O)Nc1ccc(-n2cccc2)cc1.
What is the InChIKey of butyl 2-[(4-pyrrol-1-ylphenyl)carbamoylamino]benzoate?
The InChIKey is JDWZVBXTFUFBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-2-3-16-28-21(26)19-8-4-5-9-20(19)24-22(27)23-17-10-12-18(13-11-17)25-14-6-7-15-25/h4-15H,2-3,16H2,1H3,(H2,23,24,27).
What are the key properties of butyl 2-[(4-pyrrol-1-ylphenyl)carbamoylamino]benzoate?
butyl 2-[(4-pyrrol-1-ylphenyl)carbamoylamino]benzoate has a molecular weight of 377.44 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(4-pyrrol-1-ylphenyl)carbamoylamino]benzoate is sourced from PubChem (CID 108886698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).