4-bromo-N-[3-[2-methyl-5-(2-methylpropanoylamino)anilino]-3-oxopropyl]benzamide

C21H24BrN3O3 — CID 46485893

IUPAC4-bromo-N-[3-[2-methyl-5-(2-methylpropanoylamino)anilino]-3-oxopropyl]benzamide
SMILESCc1ccc(NC(=O)C(C)C)cc1NC(=O)CCNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H24BrN3O3/c1-13(2)20(27)24-17-9-4-14(3)18(12-17)25-19(26)10-11-23-21(28)15-5-7-16(22)8-6-15/h4-9,12-13H,10-11H2,1-3H3,(H,23,28)(H,24,27)(H,25,26)
InChIKeyZYZMIDYIVDHDMS-UHFFFAOYSA-N
MW446.35 g/mol
LogP4.11
Rot. Bonds7

About 4-bromo-N-[3-[2-methyl-5-(2-methylpropanoylamino)anilino]-3-oxopropyl]benzamide

4-bromo-N-[3-[2-methyl-5-(2-methylpropanoylamino)anilino]-3-oxopropyl]benzamide (PubChem CID 46485893) has the molecular formula C21H24BrN3O3 and a molecular weight of 446.35 g/mol. Its IUPAC name is 4-bromo-N-[3-[2-methyl-5-(2-methylpropanoylamino)anilino]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-[2-methyl-5-(2-methylpropanoylamino)anilino]-3-oxopropyl]benzamide
PubChem CID46485893
Molecular FormulaC21H24BrN3O3
Molecular Weight446.35 g/mol
Exact Mass445.10
IUPAC Name4-bromo-N-[3-[2-methyl-5-(2-methylpropanoylamino)anilino]-3-oxopropyl]benzamide
SMILESCc1ccc(NC(=O)C(C)C)cc1NC(=O)CCNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H24BrN3O3/c1-13(2)20(27)24-17-9-4-14(3)18(12-17)25-19(26)10-11-23-21(28)15-5-7-16(22)8-6-15/h4-9,12-13H,10-11H2,1-3H3,(H,23,28)(H,24,27)(H,25,26)
InChIKeyZYZMIDYIVDHDMS-UHFFFAOYSA-N
XLogP4.11
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.35
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4-methylphenyl]-2-methylpropanamide
CID 55707973
N-[3-(3-aminopropanoylamino)-4-methylphenyl]-2-methylpropanamide
CID 82034485
4-chloro-N-[3-(5-chloro-2-methylanilino)-3-oxopropyl]benzamide
CID 24647438
(2R)-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-2-methylbutanamide
CID 94819863
2-methyl-N-[4-methyl-3-(3-phenylpropanoylamino)phenyl]propanamide
CID 46485889
4-bromo-N-[3-[3-(dimethylsulfamoyl)-4-methylanilino]-3-oxopropyl]benzamide
CID 26774195
4-bromo-N-[3-oxo-3-(4-propan-2-yloxyanilino)propyl]benzamide
CID 55796575
4-bromo-N-[4-(2-methylpropanoylamino)phenyl]benzamide
CID 42120723
5-bromo-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]pyridine-3-carboxamide
CID 46475612
4-bromo-N-[3-(4-bromo-2-chloroanilino)-3-oxopropyl]benzamide
CID 26239604
2-methyl-N-[4-methyl-3-[[2-(prop-2-enoylamino)acetyl]amino]phenyl]propanamide
CID 166411586
N-[3-[[2-(2-methoxyethylamino)acetyl]amino]-4-methylphenyl]-2-methylpropanamide
CID 119725790

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[2-methyl-5-(2-methylpropanoylamino)anilino]-3-oxopropyl]benzamide?
The IUPAC name of 4-bromo-N-[3-[2-methyl-5-(2-methylpropanoylamino)anilino]-3-oxopropyl]benzamide (CID 46485893) is 4-bromo-N-[3-[2-methyl-5-(2-methylpropanoylamino)anilino]-3-oxopropyl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-[2-methyl-5-(2-methylpropanoylamino)anilino]-3-oxopropyl]benzamide?
The canonical SMILES for 4-bromo-N-[3-[2-methyl-5-(2-methylpropanoylamino)anilino]-3-oxopropyl]benzamide is Cc1ccc(NC(=O)C(C)C)cc1NC(=O)CCNC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[3-[2-methyl-5-(2-methylpropanoylamino)anilino]-3-oxopropyl]benzamide?
The InChIKey is ZYZMIDYIVDHDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O3/c1-13(2)20(27)24-17-9-4-14(3)18(12-17)25-19(26)10-11-23-21(28)15-5-7-16(22)8-6-15/h4-9,12-13H,10-11H2,1-3H3,(H,23,28)(H,24,27)(H,25,26).
What are the key properties of 4-bromo-N-[3-[2-methyl-5-(2-methylpropanoylamino)anilino]-3-oxopropyl]benzamide?
4-bromo-N-[3-[2-methyl-5-(2-methylpropanoylamino)anilino]-3-oxopropyl]benzamide has a molecular weight of 446.35 g/mol, XLogP of 4.11, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[2-methyl-5-(2-methylpropanoylamino)anilino]-3-oxopropyl]benzamide is sourced from PubChem (CID 46485893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).