butyl 2-[2-(3,4-dichlorophenyl)ethylcarbamoylamino]benzoate

C20H22Cl2N2O3 — CID 3404417

IUPACbutyl 2-[2-(3,4-dichlorophenyl)ethylcarbamoylamino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)NCCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H22Cl2N2O3/c1-2-3-12-27-19(25)15-6-4-5-7-18(15)24-20(26)23-11-10-14-8-9-16(21)17(22)13-14/h4-9,13H,2-3,10-12H2,1H3,(H2,23,24,26)
InChIKeyWFAZUPWKCKAOHI-UHFFFAOYSA-N
MW409.31 g/mol
LogP5.31
Rot. Bonds8

About butyl 2-[2-(3,4-dichlorophenyl)ethylcarbamoylamino]benzoate

butyl 2-[2-(3,4-dichlorophenyl)ethylcarbamoylamino]benzoate (PubChem CID 3404417) has the molecular formula C20H22Cl2N2O3 and a molecular weight of 409.31 g/mol. Its IUPAC name is butyl 2-[2-(3,4-dichlorophenyl)ethylcarbamoylamino]benzoate.

Molecular Properties

Compound Namebutyl 2-[2-(3,4-dichlorophenyl)ethylcarbamoylamino]benzoate
PubChem CID3404417
Molecular FormulaC20H22Cl2N2O3
Molecular Weight409.31 g/mol
Exact Mass408.10
IUPAC Namebutyl 2-[2-(3,4-dichlorophenyl)ethylcarbamoylamino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)NCCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H22Cl2N2O3/c1-2-3-12-27-19(25)15-6-4-5-7-18(15)24-20(26)23-11-10-14-8-9-16(21)17(22)13-14/h4-9,13H,2-3,10-12H2,1H3,(H2,23,24,26)
InChIKeyWFAZUPWKCKAOHI-UHFFFAOYSA-N
XLogP5.31
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.31
LogP ≤ 55.31
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-[2-(3-methoxyphenyl)ethylcarbamoylamino]benzoate
CID 3250064
butyl 2-[3-(2-chlorophenoxy)propylcarbamoylamino]benzoate
CID 108883426
butyl 2-[2-(2-ethoxyphenyl)ethylcarbamoylamino]benzoate
CID 3399689
butyl 2-(3-propoxypropylcarbamoylamino)benzoate
CID 3677749
butyl 2-[(4-propylphenoxy)methylcarbamoylamino]benzoate
CID 108879441
butyl 2-[(4-bromophenyl)methylcarbamoylamino]benzoate
CID 108899421
methyl 2-[(3,4-dichlorophenyl)methylcarbamoylamino]benzoate
CID 1294805
butyl 2-[3-(4-methylphenoxy)propylcarbamoylamino]benzoate
CID 108881291
butyl 2-[[2-(2,5-dichloroanilino)-2-oxoacetyl]amino]benzoate
CID 108500944
ethyl 2-[3-(3,4-dichlorophenyl)propanoylamino]benzoate
CID 100593471
ethyl 2-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]benzoate
CID 13352291
butyl 2-(cyclopentylmethylcarbamoylamino)benzoate
CID 108902547

Frequently Asked Questions

What is the IUPAC name of butyl 2-[2-(3,4-dichlorophenyl)ethylcarbamoylamino]benzoate?
The IUPAC name of butyl 2-[2-(3,4-dichlorophenyl)ethylcarbamoylamino]benzoate (CID 3404417) is butyl 2-[2-(3,4-dichlorophenyl)ethylcarbamoylamino]benzoate.
What is the SMILES notation for butyl 2-[2-(3,4-dichlorophenyl)ethylcarbamoylamino]benzoate?
The canonical SMILES for butyl 2-[2-(3,4-dichlorophenyl)ethylcarbamoylamino]benzoate is CCCCOC(=O)c1ccccc1NC(=O)NCCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of butyl 2-[2-(3,4-dichlorophenyl)ethylcarbamoylamino]benzoate?
The InChIKey is WFAZUPWKCKAOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O3/c1-2-3-12-27-19(25)15-6-4-5-7-18(15)24-20(26)23-11-10-14-8-9-16(21)17(22)13-14/h4-9,13H,2-3,10-12H2,1H3,(H2,23,24,26).
What are the key properties of butyl 2-[2-(3,4-dichlorophenyl)ethylcarbamoylamino]benzoate?
butyl 2-[2-(3,4-dichlorophenyl)ethylcarbamoylamino]benzoate has a molecular weight of 409.31 g/mol, XLogP of 5.31, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[2-(3,4-dichlorophenyl)ethylcarbamoylamino]benzoate is sourced from PubChem (CID 3404417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).