3-[[2-(2-acetamido-5-bromophenyl)-2-oxoacetyl]amino]-N-cyclopropylbenzamide

C20H18BrN3O4 — CID 4278240

IUPAC3-[[2-(2-acetamido-5-bromophenyl)-2-oxoacetyl]amino]-N-cyclopropylbenzamide
SMILESCC(=O)Nc1ccc(Br)cc1C(=O)C(=O)Nc1cccc(C(=O)NC2CC2)c1
InChIInChI=1S/C20H18BrN3O4/c1-11(25)22-17-8-5-13(21)10-16(17)18(26)20(28)24-15-4-2-3-12(9-15)19(27)23-14-6-7-14/h2-5,8-10,14H,6-7H2,1H3,(H,22,25)(H,23,27)(H,24,28)
InChIKeyLGTNDQARTZCFJY-UHFFFAOYSA-N
MW444.29 g/mol
LogP3.12
Rot. Bonds6

About 3-[[2-(2-acetamido-5-bromophenyl)-2-oxoacetyl]amino]-N-cyclopropylbenzamide

3-[[2-(2-acetamido-5-bromophenyl)-2-oxoacetyl]amino]-N-cyclopropylbenzamide (PubChem CID 4278240) has the molecular formula C20H18BrN3O4 and a molecular weight of 444.29 g/mol. Its IUPAC name is 3-[[2-(2-acetamido-5-bromophenyl)-2-oxoacetyl]amino]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name3-[[2-(2-acetamido-5-bromophenyl)-2-oxoacetyl]amino]-N-cyclopropylbenzamide
PubChem CID4278240
Molecular FormulaC20H18BrN3O4
Molecular Weight444.29 g/mol
Exact Mass443.05
IUPAC Name3-[[2-(2-acetamido-5-bromophenyl)-2-oxoacetyl]amino]-N-cyclopropylbenzamide
SMILESCC(=O)Nc1ccc(Br)cc1C(=O)C(=O)Nc1cccc(C(=O)NC2CC2)c1
InChIInChI=1S/C20H18BrN3O4/c1-11(25)22-17-8-5-13(21)10-16(17)18(26)20(28)24-15-4-2-3-12(9-15)19(27)23-14-6-7-14/h2-5,8-10,14H,6-7H2,1H3,(H,22,25)(H,23,27)(H,24,28)
InChIKeyLGTNDQARTZCFJY-UHFFFAOYSA-N
XLogP3.12
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.29
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(2-acetamido-5-bromophenyl)-2-oxoacetyl]amino]-N-[(2-methoxyphenyl)methyl]benzamide
CID 4278244
3-acetamido-N-(4-hydroxycyclohexyl)benzamide
CID 43389328
2-(2-acetamidophenyl)-N-(3-bromophenyl)-2-oxoacetamide
CID 2231579
4-N-(3-bromophenyl)-1-N-cyclopropylbenzene-1,4-dicarboxamide
CID 109043419
3-(carbamoylamino)-N-cyclopropylbenzamide
CID 9210111
5-bromo-2-[[3-(cyclopropanecarbonylamino)benzoyl]amino]benzoic acid
CID 17018719
1-N-(3-acetylphenyl)-3-N-cyclopentylbenzene-1,3-dicarboxamide
CID 109051927
N-[3-(cyclopropylcarbamoyl)phenyl]-3,5-dimethylbenzamide
CID 16567528
N-cyclopropyl-3-(cyclopropylamino)benzamide
CID 103438850
N-(4-aminocyclohexyl)-3-bromobenzamide;hydrochloride
CID 86277418
5-[(3-bromobenzoyl)amino]-N-cyclopropyl-2-(dimethylamino)benzamide
CID 42659083
3-[[2-(2-acetamidophenyl)-2-oxoacetyl]amino]-N-butylbenzamide
CID 4061795

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-acetamido-5-bromophenyl)-2-oxoacetyl]amino]-N-cyclopropylbenzamide?
The IUPAC name of 3-[[2-(2-acetamido-5-bromophenyl)-2-oxoacetyl]amino]-N-cyclopropylbenzamide (CID 4278240) is 3-[[2-(2-acetamido-5-bromophenyl)-2-oxoacetyl]amino]-N-cyclopropylbenzamide.
What is the SMILES notation for 3-[[2-(2-acetamido-5-bromophenyl)-2-oxoacetyl]amino]-N-cyclopropylbenzamide?
The canonical SMILES for 3-[[2-(2-acetamido-5-bromophenyl)-2-oxoacetyl]amino]-N-cyclopropylbenzamide is CC(=O)Nc1ccc(Br)cc1C(=O)C(=O)Nc1cccc(C(=O)NC2CC2)c1.
What is the InChIKey of 3-[[2-(2-acetamido-5-bromophenyl)-2-oxoacetyl]amino]-N-cyclopropylbenzamide?
The InChIKey is LGTNDQARTZCFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O4/c1-11(25)22-17-8-5-13(21)10-16(17)18(26)20(28)24-15-4-2-3-12(9-15)19(27)23-14-6-7-14/h2-5,8-10,14H,6-7H2,1H3,(H,22,25)(H,23,27)(H,24,28).
What are the key properties of 3-[[2-(2-acetamido-5-bromophenyl)-2-oxoacetyl]amino]-N-cyclopropylbenzamide?
3-[[2-(2-acetamido-5-bromophenyl)-2-oxoacetyl]amino]-N-cyclopropylbenzamide has a molecular weight of 444.29 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-acetamido-5-bromophenyl)-2-oxoacetyl]amino]-N-cyclopropylbenzamide is sourced from PubChem (CID 4278240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).