butyl 2-[[(E)-2-(2-chlorophenyl)ethenyl]carbamoylamino]benzoate

C20H21ClN2O3 — CID 108904666

IUPACbutyl 2-[[(E)-2-(2-chlorophenyl)ethenyl]carbamoylamino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)N/C=C/c1ccccc1Cl
InChIInChI=1S/C20H21ClN2O3/c1-2-3-14-26-19(24)16-9-5-7-11-18(16)23-20(25)22-13-12-15-8-4-6-10-17(15)21/h4-13H,2-3,14H2,1H3,(H2,22,23,25)/b13-12+
InChIKeyOKVAGVVECOYVMZ-OUKQBFOZSA-N
MW372.85 g/mol
LogP5.09
Rot. Bonds7

About butyl 2-[[(E)-2-(2-chlorophenyl)ethenyl]carbamoylamino]benzoate

butyl 2-[[(E)-2-(2-chlorophenyl)ethenyl]carbamoylamino]benzoate (PubChem CID 108904666) has the molecular formula C20H21ClN2O3 and a molecular weight of 372.85 g/mol. Its IUPAC name is butyl 2-[[(E)-2-(2-chlorophenyl)ethenyl]carbamoylamino]benzoate.

Molecular Properties

Compound Namebutyl 2-[[(E)-2-(2-chlorophenyl)ethenyl]carbamoylamino]benzoate
PubChem CID108904666
Molecular FormulaC20H21ClN2O3
Molecular Weight372.85 g/mol
Exact Mass372.12
IUPAC Namebutyl 2-[[(E)-2-(2-chlorophenyl)ethenyl]carbamoylamino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)N/C=C/c1ccccc1Cl
InChIInChI=1S/C20H21ClN2O3/c1-2-3-14-26-19(24)16-9-5-7-11-18(16)23-20(25)22-13-12-15-8-4-6-10-17(15)21/h4-13H,2-3,14H2,1H3,(H2,22,23,25)/b13-12+
InChIKeyOKVAGVVECOYVMZ-OUKQBFOZSA-N
XLogP5.09
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.85
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-[[(E)-2-(2-fluorophenyl)ethenyl]carbamoylamino]benzoate
CID 108904294
butyl 2-[3-(2-chlorophenoxy)propylcarbamoylamino]benzoate
CID 108883426
butyl 2-[(2-sulfanylphenyl)carbamoylamino]benzoate
CID 108886349
ethyl 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzoate
CID 692627
1-(2-bromophenyl)-3-[(E)-2-(2-chlorophenyl)ethenyl]urea
CID 108904832
butyl 2-[[2-(2,5-dichloroanilino)-2-oxoacetyl]amino]benzoate
CID 108500944
butyl 2-[2-(3,4-dichlorophenyl)ethylcarbamoylamino]benzoate
CID 3404417
butyl 2-(3-propoxypropylcarbamoylamino)benzoate
CID 3677749
butyl 2-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
CID 22564926
butyl 2-[[2-[(2-chloro-3-pyridinyl)amino]-2-oxoacetyl]amino]benzoate
CID 108514570
ethyl 2-[[(E)-2-(4-bromophenyl)ethenyl]carbamoylamino]benzoate
CID 108908681
butyl 2-(cyclopentylmethylcarbamoylamino)benzoate
CID 108902547

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[(E)-2-(2-chlorophenyl)ethenyl]carbamoylamino]benzoate?
The IUPAC name of butyl 2-[[(E)-2-(2-chlorophenyl)ethenyl]carbamoylamino]benzoate (CID 108904666) is butyl 2-[[(E)-2-(2-chlorophenyl)ethenyl]carbamoylamino]benzoate.
What is the SMILES notation for butyl 2-[[(E)-2-(2-chlorophenyl)ethenyl]carbamoylamino]benzoate?
The canonical SMILES for butyl 2-[[(E)-2-(2-chlorophenyl)ethenyl]carbamoylamino]benzoate is CCCCOC(=O)c1ccccc1NC(=O)N/C=C/c1ccccc1Cl.
What is the InChIKey of butyl 2-[[(E)-2-(2-chlorophenyl)ethenyl]carbamoylamino]benzoate?
The InChIKey is OKVAGVVECOYVMZ-OUKQBFOZSA-N. The full InChI is InChI=1S/C20H21ClN2O3/c1-2-3-14-26-19(24)16-9-5-7-11-18(16)23-20(25)22-13-12-15-8-4-6-10-17(15)21/h4-13H,2-3,14H2,1H3,(H2,22,23,25)/b13-12+.
What are the key properties of butyl 2-[[(E)-2-(2-chlorophenyl)ethenyl]carbamoylamino]benzoate?
butyl 2-[[(E)-2-(2-chlorophenyl)ethenyl]carbamoylamino]benzoate has a molecular weight of 372.85 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[(E)-2-(2-chlorophenyl)ethenyl]carbamoylamino]benzoate is sourced from PubChem (CID 108904666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).