4-bromo-N-[3-[(4-ethoxy-3-methoxyphenyl)methylamino]-3-oxopropyl]benzamide

C20H23BrN2O4 — CID 55659925

IUPAC4-bromo-N-[3-[(4-ethoxy-3-methoxyphenyl)methylamino]-3-oxopropyl]benzamide
SMILESCCOc1ccc(CNC(=O)CCNC(=O)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C20H23BrN2O4/c1-3-27-17-9-4-14(12-18(17)26-2)13-23-19(24)10-11-22-20(25)15-5-7-16(21)8-6-15/h4-9,12H,3,10-11,13H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyIXEJUNDNDHFIHW-UHFFFAOYSA-N
MW435.32 g/mol
LogP3.29
Rot. Bonds9

About 4-bromo-N-[3-[(4-ethoxy-3-methoxyphenyl)methylamino]-3-oxopropyl]benzamide

4-bromo-N-[3-[(4-ethoxy-3-methoxyphenyl)methylamino]-3-oxopropyl]benzamide (PubChem CID 55659925) has the molecular formula C20H23BrN2O4 and a molecular weight of 435.32 g/mol. Its IUPAC name is 4-bromo-N-[3-[(4-ethoxy-3-methoxyphenyl)methylamino]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-[(4-ethoxy-3-methoxyphenyl)methylamino]-3-oxopropyl]benzamide
PubChem CID55659925
Molecular FormulaC20H23BrN2O4
Molecular Weight435.32 g/mol
Exact Mass434.08
IUPAC Name4-bromo-N-[3-[(4-ethoxy-3-methoxyphenyl)methylamino]-3-oxopropyl]benzamide
SMILESCCOc1ccc(CNC(=O)CCNC(=O)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C20H23BrN2O4/c1-3-27-17-9-4-14(12-18(17)26-2)13-23-19(24)10-11-22-20(25)15-5-7-16(21)8-6-15/h4-9,12H,3,10-11,13H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyIXEJUNDNDHFIHW-UHFFFAOYSA-N
XLogP3.29
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.32
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[(4-ethoxy-3-methoxyphenyl)methylamino]-3-oxopropyl]benzamide?
The IUPAC name of 4-bromo-N-[3-[(4-ethoxy-3-methoxyphenyl)methylamino]-3-oxopropyl]benzamide (CID 55659925) is 4-bromo-N-[3-[(4-ethoxy-3-methoxyphenyl)methylamino]-3-oxopropyl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-[(4-ethoxy-3-methoxyphenyl)methylamino]-3-oxopropyl]benzamide?
The canonical SMILES for 4-bromo-N-[3-[(4-ethoxy-3-methoxyphenyl)methylamino]-3-oxopropyl]benzamide is CCOc1ccc(CNC(=O)CCNC(=O)c2ccc(Br)cc2)cc1OC.
What is the InChIKey of 4-bromo-N-[3-[(4-ethoxy-3-methoxyphenyl)methylamino]-3-oxopropyl]benzamide?
The InChIKey is IXEJUNDNDHFIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O4/c1-3-27-17-9-4-14(12-18(17)26-2)13-23-19(24)10-11-22-20(25)15-5-7-16(21)8-6-15/h4-9,12H,3,10-11,13H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of 4-bromo-N-[3-[(4-ethoxy-3-methoxyphenyl)methylamino]-3-oxopropyl]benzamide?
4-bromo-N-[3-[(4-ethoxy-3-methoxyphenyl)methylamino]-3-oxopropyl]benzamide has a molecular weight of 435.32 g/mol, XLogP of 3.29, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[(4-ethoxy-3-methoxyphenyl)methylamino]-3-oxopropyl]benzamide is sourced from PubChem (CID 55659925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).