butyl 2-[(4-bromophenyl)methylcarbamoylamino]benzoate

C19H21BrN2O3 — CID 108899421

IUPACbutyl 2-[(4-bromophenyl)methylcarbamoylamino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)NCc1ccc(Br)cc1
InChIInChI=1S/C19H21BrN2O3/c1-2-3-12-25-18(23)16-6-4-5-7-17(16)22-19(24)21-13-14-8-10-15(20)11-9-14/h4-11H,2-3,12-13H2,1H3,(H2,21,22,24)
InChIKeyJXHAGJBAZJQIJI-UHFFFAOYSA-N
MW405.29 g/mol
LogP4.73
Rot. Bonds7

About butyl 2-[(4-bromophenyl)methylcarbamoylamino]benzoate

butyl 2-[(4-bromophenyl)methylcarbamoylamino]benzoate (PubChem CID 108899421) has the molecular formula C19H21BrN2O3 and a molecular weight of 405.29 g/mol. Its IUPAC name is butyl 2-[(4-bromophenyl)methylcarbamoylamino]benzoate.

Molecular Properties

Compound Namebutyl 2-[(4-bromophenyl)methylcarbamoylamino]benzoate
PubChem CID108899421
Molecular FormulaC19H21BrN2O3
Molecular Weight405.29 g/mol
Exact Mass404.07
IUPAC Namebutyl 2-[(4-bromophenyl)methylcarbamoylamino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)NCc1ccc(Br)cc1
InChIInChI=1S/C19H21BrN2O3/c1-2-3-12-25-18(23)16-6-4-5-7-17(16)22-19(24)21-13-14-8-10-15(20)11-9-14/h4-11H,2-3,12-13H2,1H3,(H2,21,22,24)
InChIKeyJXHAGJBAZJQIJI-UHFFFAOYSA-N
XLogP4.73
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 54.73
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-(4-bromophenyl)acetyl]amino]benzoate
CID 108785571
butyl 2-[1-(4-bromophenyl)ethylcarbamoylamino]benzoate
CID 3692133
butyl 2-[(4-propylphenoxy)methylcarbamoylamino]benzoate
CID 108879441
butyl 2-(3-propoxypropylcarbamoylamino)benzoate
CID 3677749
butyl 2-(cyclopentylmethylcarbamoylamino)benzoate
CID 108902547
butyl 2-[(2-sulfanylphenyl)carbamoylamino]benzoate
CID 108886349
butyl 2-[2-(3,4-dichlorophenyl)ethylcarbamoylamino]benzoate
CID 3404417
butyl 2-[3-(4-methylphenoxy)propylcarbamoylamino]benzoate
CID 108881291
butyl 2-[2-(2-ethoxyphenyl)ethylcarbamoylamino]benzoate
CID 3399689
butyl 2-(benzylcarbamoyl)benzoate
CID 2306166
butyl 2-[3-(2-chlorophenoxy)propylcarbamoylamino]benzoate
CID 108883426
butyl 2-[2-(3-methoxyphenyl)ethylcarbamoylamino]benzoate
CID 3250064

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(4-bromophenyl)methylcarbamoylamino]benzoate?
The IUPAC name of butyl 2-[(4-bromophenyl)methylcarbamoylamino]benzoate (CID 108899421) is butyl 2-[(4-bromophenyl)methylcarbamoylamino]benzoate.
What is the SMILES notation for butyl 2-[(4-bromophenyl)methylcarbamoylamino]benzoate?
The canonical SMILES for butyl 2-[(4-bromophenyl)methylcarbamoylamino]benzoate is CCCCOC(=O)c1ccccc1NC(=O)NCc1ccc(Br)cc1.
What is the InChIKey of butyl 2-[(4-bromophenyl)methylcarbamoylamino]benzoate?
The InChIKey is JXHAGJBAZJQIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O3/c1-2-3-12-25-18(23)16-6-4-5-7-17(16)22-19(24)21-13-14-8-10-15(20)11-9-14/h4-11H,2-3,12-13H2,1H3,(H2,21,22,24).
What are the key properties of butyl 2-[(4-bromophenyl)methylcarbamoylamino]benzoate?
butyl 2-[(4-bromophenyl)methylcarbamoylamino]benzoate has a molecular weight of 405.29 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(4-bromophenyl)methylcarbamoylamino]benzoate is sourced from PubChem (CID 108899421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).