butyl 2-[1-(4-bromophenyl)ethylcarbamoylamino]benzoate

C20H23BrN2O3 — CID 3692133

IUPACbutyl 2-[1-(4-bromophenyl)ethylcarbamoylamino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)NC(C)c1ccc(Br)cc1
InChIInChI=1S/C20H23BrN2O3/c1-3-4-13-26-19(24)17-7-5-6-8-18(17)23-20(25)22-14(2)15-9-11-16(21)12-10-15/h5-12,14H,3-4,13H2,1-2H3,(H2,22,23,25)
InChIKeyKAPUZOFZXZMPAT-UHFFFAOYSA-N
MW419.32 g/mol
LogP5.29
Rot. Bonds7

About butyl 2-[1-(4-bromophenyl)ethylcarbamoylamino]benzoate

butyl 2-[1-(4-bromophenyl)ethylcarbamoylamino]benzoate (PubChem CID 3692133) has the molecular formula C20H23BrN2O3 and a molecular weight of 419.32 g/mol. Its IUPAC name is butyl 2-[1-(4-bromophenyl)ethylcarbamoylamino]benzoate.

Molecular Properties

Compound Namebutyl 2-[1-(4-bromophenyl)ethylcarbamoylamino]benzoate
PubChem CID3692133
Molecular FormulaC20H23BrN2O3
Molecular Weight419.32 g/mol
Exact Mass418.09
IUPAC Namebutyl 2-[1-(4-bromophenyl)ethylcarbamoylamino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)NC(C)c1ccc(Br)cc1
InChIInChI=1S/C20H23BrN2O3/c1-3-4-13-26-19(24)17-7-5-6-8-18(17)23-20(25)22-14(2)15-9-11-16(21)12-10-15/h5-12,14H,3-4,13H2,1-2H3,(H2,22,23,25)
InChIKeyKAPUZOFZXZMPAT-UHFFFAOYSA-N
XLogP5.29
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.32
LogP ≤ 55.29
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-[(4-bromophenyl)methylcarbamoylamino]benzoate
CID 108899421
butyl 2-[[2-(4-bromophenyl)acetyl]amino]benzoate
CID 108785571
butyl 2-[1-(4-hydroxyphenoxy)ethylcarbamoylamino]benzoate
CID 108871020
butyl 2-[(2-sulfanylphenyl)carbamoylamino]benzoate
CID 108886349
1-[1-(4-bromophenyl)ethyl]-3-(2-propan-2-ylphenyl)urea
CID 3676665
butyl 2-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]benzoate
CID 108839980
butyl 2-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoate
CID 108848504
butyl 2-(3-propoxypropylcarbamoylamino)benzoate
CID 3677749
5-bromo-2-butoxy-N-[2-(1-phenylethylcarbamoyl)phenyl]benzamide
CID 17350044
butyl 2-(cyclopentylmethylcarbamoylamino)benzoate
CID 108902547
dibutyl benzene-1,2-dicarboxylate
CID 69108201
butyl N-(1-phenylethyl)carbamate
CID 571821

Frequently Asked Questions

What is the IUPAC name of butyl 2-[1-(4-bromophenyl)ethylcarbamoylamino]benzoate?
The IUPAC name of butyl 2-[1-(4-bromophenyl)ethylcarbamoylamino]benzoate (CID 3692133) is butyl 2-[1-(4-bromophenyl)ethylcarbamoylamino]benzoate.
What is the SMILES notation for butyl 2-[1-(4-bromophenyl)ethylcarbamoylamino]benzoate?
The canonical SMILES for butyl 2-[1-(4-bromophenyl)ethylcarbamoylamino]benzoate is CCCCOC(=O)c1ccccc1NC(=O)NC(C)c1ccc(Br)cc1.
What is the InChIKey of butyl 2-[1-(4-bromophenyl)ethylcarbamoylamino]benzoate?
The InChIKey is KAPUZOFZXZMPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O3/c1-3-4-13-26-19(24)17-7-5-6-8-18(17)23-20(25)22-14(2)15-9-11-16(21)12-10-15/h5-12,14H,3-4,13H2,1-2H3,(H2,22,23,25).
What are the key properties of butyl 2-[1-(4-bromophenyl)ethylcarbamoylamino]benzoate?
butyl 2-[1-(4-bromophenyl)ethylcarbamoylamino]benzoate has a molecular weight of 419.32 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[1-(4-bromophenyl)ethylcarbamoylamino]benzoate is sourced from PubChem (CID 3692133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).