5-[(4-bromobenzoyl)amino]-2-[2-cyanoethyl(methyl)amino]benzoic acid

C18H16BrN3O3 — CID 50807373

IUPAC5-[(4-bromobenzoyl)amino]-2-[2-cyanoethyl(methyl)amino]benzoic acid
SMILESCN(CCC#N)c1ccc(NC(=O)c2ccc(Br)cc2)cc1C(=O)O
InChIInChI=1S/C18H16BrN3O3/c1-22(10-2-9-20)16-8-7-14(11-15(16)18(24)25)21-17(23)12-3-5-13(19)6-4-12/h3-8,11H,2,10H2,1H3,(H,21,23)(H,24,25)
InChIKeyBCQHDQFSBGWBEL-UHFFFAOYSA-N
MW402.25 g/mol
LogP3.75
Rot. Bonds6

About 5-[(4-bromobenzoyl)amino]-2-[2-cyanoethyl(methyl)amino]benzoic acid

5-[(4-bromobenzoyl)amino]-2-[2-cyanoethyl(methyl)amino]benzoic acid (PubChem CID 50807373) has the molecular formula C18H16BrN3O3 and a molecular weight of 402.25 g/mol. Its IUPAC name is 5-[(4-bromobenzoyl)amino]-2-[2-cyanoethyl(methyl)amino]benzoic acid.

Molecular Properties

Compound Name5-[(4-bromobenzoyl)amino]-2-[2-cyanoethyl(methyl)amino]benzoic acid
PubChem CID50807373
Molecular FormulaC18H16BrN3O3
Molecular Weight402.25 g/mol
Exact Mass401.04
IUPAC Name5-[(4-bromobenzoyl)amino]-2-[2-cyanoethyl(methyl)amino]benzoic acid
SMILESCN(CCC#N)c1ccc(NC(=O)c2ccc(Br)cc2)cc1C(=O)O
InChIInChI=1S/C18H16BrN3O3/c1-22(10-2-9-20)16-8-7-14(11-15(16)18(24)25)21-17(23)12-3-5-13(19)6-4-12/h3-8,11H,2,10H2,1H3,(H,21,23)(H,24,25)
InChIKeyBCQHDQFSBGWBEL-UHFFFAOYSA-N
XLogP3.75
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.25
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-[(4-chlorobenzoyl)amino]-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]benzoic acid
CID 50807092
2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(4-fluorobenzoyl)amino]benzoic acid
CID 50807106
3-[2-cyanoethyl(methyl)amino]pyridine-4-carboxylic acid
CID 105062562
6-[2-cyanoethyl(methyl)amino]-N-(4-methylphenyl)pyridine-3-carboxamide
CID 133381589
2-[butyl(methyl)amino]-5-[(3-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060484
4-[[2-cyanoethyl(methyl)carbamoyl]amino]benzoic acid
CID 61184181
5-[(4-bromobenzoyl)amino]-2-(4-methylpiperidin-1-yl)benzoic acid
CID 50807368
5-[(4-fluorobenzoyl)amino]-2-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146065554
2-[(4-acetamidobenzoyl)amino]-5-bromobenzoic acid
CID 5181471
5-[(4-bromobenzoyl)amino]-N-butan-2-yl-2-pyrrolidin-1-ylbenzamide
CID 5219659
5-[(4-chlorobenzoyl)amino]-2-(diethylamino)benzoic acid;2,2,2-trifluoroacetic acid
CID 146060792
2-[1,4-dioxan-2-ylmethyl(methyl)amino]-5-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060831

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromobenzoyl)amino]-2-[2-cyanoethyl(methyl)amino]benzoic acid?
The IUPAC name of 5-[(4-bromobenzoyl)amino]-2-[2-cyanoethyl(methyl)amino]benzoic acid (CID 50807373) is 5-[(4-bromobenzoyl)amino]-2-[2-cyanoethyl(methyl)amino]benzoic acid.
What is the SMILES notation for 5-[(4-bromobenzoyl)amino]-2-[2-cyanoethyl(methyl)amino]benzoic acid?
The canonical SMILES for 5-[(4-bromobenzoyl)amino]-2-[2-cyanoethyl(methyl)amino]benzoic acid is CN(CCC#N)c1ccc(NC(=O)c2ccc(Br)cc2)cc1C(=O)O.
What is the InChIKey of 5-[(4-bromobenzoyl)amino]-2-[2-cyanoethyl(methyl)amino]benzoic acid?
The InChIKey is BCQHDQFSBGWBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O3/c1-22(10-2-9-20)16-8-7-14(11-15(16)18(24)25)21-17(23)12-3-5-13(19)6-4-12/h3-8,11H,2,10H2,1H3,(H,21,23)(H,24,25).
What are the key properties of 5-[(4-bromobenzoyl)amino]-2-[2-cyanoethyl(methyl)amino]benzoic acid?
5-[(4-bromobenzoyl)amino]-2-[2-cyanoethyl(methyl)amino]benzoic acid has a molecular weight of 402.25 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromobenzoyl)amino]-2-[2-cyanoethyl(methyl)amino]benzoic acid is sourced from PubChem (CID 50807373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).