4-bromo-N-[3-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]-3-oxopropyl]benzamide

C23H28BrN3O5 — CID 24982576

IUPAC4-bromo-N-[3-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]-3-oxopropyl]benzamide
SMILESCCOc1ccc(NC(=O)CN(C)C(=O)CCNC(=O)c2ccc(Br)cc2)cc1OCC
InChIInChI=1S/C23H28BrN3O5/c1-4-31-19-11-10-18(14-20(19)32-5-2)26-21(28)15-27(3)22(29)12-13-25-23(30)16-6-8-17(24)9-7-16/h6-11,14H,4-5,12-13,15H2,1-3H3,(H,25,30)(H,26,28)
InChIKeyWUELJLWPAWTRCG-UHFFFAOYSA-N
MW506.40 g/mol
LogP3.46
Rot. Bonds11

About 4-bromo-N-[3-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]-3-oxopropyl]benzamide

4-bromo-N-[3-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]-3-oxopropyl]benzamide (PubChem CID 24982576) has the molecular formula C23H28BrN3O5 and a molecular weight of 506.40 g/mol. Its IUPAC name is 4-bromo-N-[3-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]-3-oxopropyl]benzamide
PubChem CID24982576
Molecular FormulaC23H28BrN3O5
Molecular Weight506.40 g/mol
Exact Mass505.12
IUPAC Name4-bromo-N-[3-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]-3-oxopropyl]benzamide
SMILESCCOc1ccc(NC(=O)CN(C)C(=O)CCNC(=O)c2ccc(Br)cc2)cc1OCC
InChIInChI=1S/C23H28BrN3O5/c1-4-31-19-11-10-18(14-20(19)32-5-2)26-21(28)15-27(3)22(29)12-13-25-23(30)16-6-8-17(24)9-7-16/h6-11,14H,4-5,12-13,15H2,1-3H3,(H,25,30)(H,26,28)
InChIKeyWUELJLWPAWTRCG-UHFFFAOYSA-N
XLogP3.46
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.40
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]-3-oxopropyl]benzamide?
The IUPAC name of 4-bromo-N-[3-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]-3-oxopropyl]benzamide (CID 24982576) is 4-bromo-N-[3-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]-3-oxopropyl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]-3-oxopropyl]benzamide?
The canonical SMILES for 4-bromo-N-[3-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]-3-oxopropyl]benzamide is CCOc1ccc(NC(=O)CN(C)C(=O)CCNC(=O)c2ccc(Br)cc2)cc1OCC.
What is the InChIKey of 4-bromo-N-[3-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]-3-oxopropyl]benzamide?
The InChIKey is WUELJLWPAWTRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN3O5/c1-4-31-19-11-10-18(14-20(19)32-5-2)26-21(28)15-27(3)22(29)12-13-25-23(30)16-6-8-17(24)9-7-16/h6-11,14H,4-5,12-13,15H2,1-3H3,(H,25,30)(H,26,28).
What are the key properties of 4-bromo-N-[3-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]-3-oxopropyl]benzamide?
4-bromo-N-[3-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]-3-oxopropyl]benzamide has a molecular weight of 506.40 g/mol, XLogP of 3.46, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]-3-oxopropyl]benzamide is sourced from PubChem (CID 24982576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).