[2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate

C20H20BrClN2O4 — CID 30051564

IUPAC[2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
SMILESCc1cc(Br)ccc1NC(=O)COC(=O)CCCNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H20BrClN2O4/c1-13-11-15(21)6-9-17(13)24-18(25)12-28-19(26)3-2-10-23-20(27)14-4-7-16(22)8-5-14/h4-9,11H,2-3,10,12H2,1H3,(H,23,27)(H,24,25)
InChIKeyCPAJIFSNMDODSQ-UHFFFAOYSA-N
MW467.75 g/mol
LogP4.10
Rot. Bonds8

About [2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate

[2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate (PubChem CID 30051564) has the molecular formula C20H20BrClN2O4 and a molecular weight of 467.75 g/mol. Its IUPAC name is [2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate.

Molecular Properties

Compound Name[2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
PubChem CID30051564
Molecular FormulaC20H20BrClN2O4
Molecular Weight467.75 g/mol
Exact Mass466.03
IUPAC Name[2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
SMILESCc1cc(Br)ccc1NC(=O)COC(=O)CCCNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H20BrClN2O4/c1-13-11-15(21)6-9-17(13)24-18(25)12-28-19(26)3-2-10-23-20(27)14-4-7-16(22)8-5-14/h4-9,11H,2-3,10,12H2,1H3,(H,23,27)(H,24,25)
InChIKeyCPAJIFSNMDODSQ-UHFFFAOYSA-N
XLogP4.10
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.75
LogP ≤ 54.10
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

[2-(3-methylanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 78762583
[2-(methylamino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 4795054
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 32698206
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827357
[2-(4-bromophenyl)-2-oxoethyl] 4-(4-bromo-2-methylanilino)-4-oxobutanoate
CID 3446480
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 31145900
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-(3,4-dichloroanilino)-4-oxobutanoate
CID 17261812
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 7751571
[2-(2-methylsulfanylanilino)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827400
(7-bromo-2-oxochromen-4-yl)methyl 4-[(4-chlorobenzoyl)amino]butanoate
CID 30398870
[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
CID 16502357
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 40706675

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate?
The IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate (CID 30051564) is [2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate.
What is the SMILES notation for [2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate?
The canonical SMILES for [2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate is Cc1cc(Br)ccc1NC(=O)COC(=O)CCCNC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate?
The InChIKey is CPAJIFSNMDODSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrClN2O4/c1-13-11-15(21)6-9-17(13)24-18(25)12-28-19(26)3-2-10-23-20(27)14-4-7-16(22)8-5-14/h4-9,11H,2-3,10,12H2,1H3,(H,23,27)(H,24,25).
What are the key properties of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate?
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate has a molecular weight of 467.75 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate is sourced from PubChem (CID 30051564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).