4-bromo-N-[3-(3-methylanilino)-3-oxopropyl]benzamide

C17H17BrN2O2 — CID 4781670

IUPAC4-bromo-N-[3-(3-methylanilino)-3-oxopropyl]benzamide
SMILESCc1cccc(NC(=O)CCNC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C17H17BrN2O2/c1-12-3-2-4-15(11-12)20-16(21)9-10-19-17(22)13-5-7-14(18)8-6-13/h2-8,11H,9-10H2,1H3,(H,19,22)(H,20,21)
InChIKeyKZZPJFLMXSSXOM-UHFFFAOYSA-N
MW361.24 g/mol
LogP3.52
Rot. Bonds5

About 4-bromo-N-[3-(3-methylanilino)-3-oxopropyl]benzamide

4-bromo-N-[3-(3-methylanilino)-3-oxopropyl]benzamide (PubChem CID 4781670) has the molecular formula C17H17BrN2O2 and a molecular weight of 361.24 g/mol. Its IUPAC name is 4-bromo-N-[3-(3-methylanilino)-3-oxopropyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-(3-methylanilino)-3-oxopropyl]benzamide
PubChem CID4781670
Molecular FormulaC17H17BrN2O2
Molecular Weight361.24 g/mol
Exact Mass360.05
IUPAC Name4-bromo-N-[3-(3-methylanilino)-3-oxopropyl]benzamide
SMILESCc1cccc(NC(=O)CCNC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C17H17BrN2O2/c1-12-3-2-4-15(11-12)20-16(21)9-10-19-17(22)13-5-7-14(18)8-6-13/h2-8,11H,9-10H2,1H3,(H,19,22)(H,20,21)
InChIKeyKZZPJFLMXSSXOM-UHFFFAOYSA-N
XLogP3.52
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-(3-methylanilino)-3-oxopropyl]benzamide?
The IUPAC name of 4-bromo-N-[3-(3-methylanilino)-3-oxopropyl]benzamide (CID 4781670) is 4-bromo-N-[3-(3-methylanilino)-3-oxopropyl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-(3-methylanilino)-3-oxopropyl]benzamide?
The canonical SMILES for 4-bromo-N-[3-(3-methylanilino)-3-oxopropyl]benzamide is Cc1cccc(NC(=O)CCNC(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of 4-bromo-N-[3-(3-methylanilino)-3-oxopropyl]benzamide?
The InChIKey is KZZPJFLMXSSXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O2/c1-12-3-2-4-15(11-12)20-16(21)9-10-19-17(22)13-5-7-14(18)8-6-13/h2-8,11H,9-10H2,1H3,(H,19,22)(H,20,21).
What are the key properties of 4-bromo-N-[3-(3-methylanilino)-3-oxopropyl]benzamide?
4-bromo-N-[3-(3-methylanilino)-3-oxopropyl]benzamide has a molecular weight of 361.24 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-(3-methylanilino)-3-oxopropyl]benzamide is sourced from PubChem (CID 4781670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).