4-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-4-oxobutanoic acid

C18H24Br2N2O3 — CID 164523717

IUPAC4-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-4-oxobutanoic acid
SMILESCN(Cc1cc(Br)cc(Br)c1NC(=O)CCC(=O)O)C1CCCCC1
InChIInChI=1S/C18H24Br2N2O3/c1-22(14-5-3-2-4-6-14)11-12-9-13(19)10-15(20)18(12)21-16(23)7-8-17(24)25/h9-10,14H,2-8,11H2,1H3,(H,21,23)(H,24,25)
InChIKeyOOELIDOREJHIAN-UHFFFAOYSA-N
MW476.21 g/mol
LogP4.78
Rot. Bonds7

About 4-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-4-oxobutanoic acid

4-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-4-oxobutanoic acid (PubChem CID 164523717) has the molecular formula C18H24Br2N2O3 and a molecular weight of 476.21 g/mol. Its IUPAC name is 4-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-4-oxobutanoic acid
PubChem CID164523717
Molecular FormulaC18H24Br2N2O3
Molecular Weight476.21 g/mol
Exact Mass474.02
IUPAC Name4-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-4-oxobutanoic acid
SMILESCN(Cc1cc(Br)cc(Br)c1NC(=O)CCC(=O)O)C1CCCCC1
InChIInChI=1S/C18H24Br2N2O3/c1-22(14-5-3-2-4-6-14)11-12-9-13(19)10-15(20)18(12)21-16(23)7-8-17(24)25/h9-10,14H,2-8,11H2,1H3,(H,21,23)(H,24,25)
InChIKeyOOELIDOREJHIAN-UHFFFAOYSA-N
XLogP4.78
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.21
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482891
ethyl (2R)-2-acetamido-3-[2-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-2-oxoethyl]sulfanylpropanoate
CID 24832814
N-[2,4-dibromo-6-[[[(1S,3S)-3-hydroxycyclohexyl]-methylamino]methyl]phenyl]-4-hydroxy-3-methoxybenzamide
CID 70549914
3-[cyclododecyl(methyl)amino]propanoic acid
CID 65063573
4-[4-[cyclohexyl(methyl)sulfamoyl]anilino]-4-oxobutanoic acid
CID 1266303
4-bromo-2-[[cyclopropyl(methyl)amino]methyl]benzoic acid
CID 21107188
N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-N'-[(1R)-1-phenylethyl]butanediamide
CID 97088995
N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-phenylsulfanylpropanamide
CID 55527708
2-[cycloheptyl(methyl)amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 16577746
2-[cyclohexyl(methyl)amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 4818302
[4-[(2-acetamido-3,5-dibromophenyl)methyl-acetylamino]cyclohexyl] acetate
CID 91691671
N-[(4-bromo-2-chlorophenyl)methyl]-N-methylcycloheptanamine
CID 113471328

Frequently Asked Questions

What is the IUPAC name of 4-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-4-oxobutanoic acid (CID 164523717) is 4-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-4-oxobutanoic acid is CN(Cc1cc(Br)cc(Br)c1NC(=O)CCC(=O)O)C1CCCCC1.
What is the InChIKey of 4-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-4-oxobutanoic acid?
The InChIKey is OOELIDOREJHIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24Br2N2O3/c1-22(14-5-3-2-4-6-14)11-12-9-13(19)10-15(20)18(12)21-16(23)7-8-17(24)25/h9-10,14H,2-8,11H2,1H3,(H,21,23)(H,24,25).
What are the key properties of 4-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-4-oxobutanoic acid?
4-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-4-oxobutanoic acid has a molecular weight of 476.21 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 164523717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).