3-bromo-4-methyl-N-[4-(3-phenylpropanoylamino)phenyl]benzamide

C23H21BrN2O2 — CID 17233516

IUPAC3-bromo-4-methyl-N-[4-(3-phenylpropanoylamino)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(NC(=O)CCc3ccccc3)cc2)cc1Br
InChIInChI=1S/C23H21BrN2O2/c1-16-7-9-18(15-21(16)24)23(28)26-20-12-10-19(11-13-20)25-22(27)14-8-17-5-3-2-4-6-17/h2-7,9-13,15H,8,14H2,1H3,(H,25,27)(H,26,28)
InChIKeyPXMVMDVYKMUNQA-UHFFFAOYSA-N
MW437.34 g/mol
LogP5.58
Rot. Bonds6

About 3-bromo-4-methyl-N-[4-(3-phenylpropanoylamino)phenyl]benzamide

3-bromo-4-methyl-N-[4-(3-phenylpropanoylamino)phenyl]benzamide (PubChem CID 17233516) has the molecular formula C23H21BrN2O2 and a molecular weight of 437.34 g/mol. Its IUPAC name is 3-bromo-4-methyl-N-[4-(3-phenylpropanoylamino)phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-methyl-N-[4-(3-phenylpropanoylamino)phenyl]benzamide
PubChem CID17233516
Molecular FormulaC23H21BrN2O2
Molecular Weight437.34 g/mol
Exact Mass436.08
IUPAC Name3-bromo-4-methyl-N-[4-(3-phenylpropanoylamino)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(NC(=O)CCc3ccccc3)cc2)cc1Br
InChIInChI=1S/C23H21BrN2O2/c1-16-7-9-18(15-21(16)24)23(28)26-20-12-10-19(11-13-20)25-22(27)14-8-17-5-3-2-4-6-17/h2-7,9-13,15H,8,14H2,1H3,(H,25,27)(H,26,28)
InChIKeyPXMVMDVYKMUNQA-UHFFFAOYSA-N
XLogP5.58
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.34
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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4-(3-phenylpropanoylamino)benzoic acid
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3-methyl-N-[4-[[2-[3-(3-phenylpropanoylamino)anilino]acetyl]amino]phenyl]benzamide
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3-bromo-4-methyl-N-[4-(phenylsulfamoyl)phenyl]benzamide
CID 2210829
3-bromo-4-methoxy-N-[4-[(2-phenylacetyl)amino]phenyl]benzamide
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CID 675903

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-N-[4-(3-phenylpropanoylamino)phenyl]benzamide?
The IUPAC name of 3-bromo-4-methyl-N-[4-(3-phenylpropanoylamino)phenyl]benzamide (CID 17233516) is 3-bromo-4-methyl-N-[4-(3-phenylpropanoylamino)phenyl]benzamide.
What is the SMILES notation for 3-bromo-4-methyl-N-[4-(3-phenylpropanoylamino)phenyl]benzamide?
The canonical SMILES for 3-bromo-4-methyl-N-[4-(3-phenylpropanoylamino)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(NC(=O)CCc3ccccc3)cc2)cc1Br.
What is the InChIKey of 3-bromo-4-methyl-N-[4-(3-phenylpropanoylamino)phenyl]benzamide?
The InChIKey is PXMVMDVYKMUNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN2O2/c1-16-7-9-18(15-21(16)24)23(28)26-20-12-10-19(11-13-20)25-22(27)14-8-17-5-3-2-4-6-17/h2-7,9-13,15H,8,14H2,1H3,(H,25,27)(H,26,28).
What are the key properties of 3-bromo-4-methyl-N-[4-(3-phenylpropanoylamino)phenyl]benzamide?
3-bromo-4-methyl-N-[4-(3-phenylpropanoylamino)phenyl]benzamide has a molecular weight of 437.34 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-N-[4-(3-phenylpropanoylamino)phenyl]benzamide is sourced from PubChem (CID 17233516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).