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

C19H21BrN2O3 — CID 24816811

IUPAC4-bromo-N-[3-[(3-methoxyphenyl)methyl-methylamino]-3-oxopropyl]benzamide
SMILESCOc1cccc(CN(C)C(=O)CCNC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C19H21BrN2O3/c1-22(13-14-4-3-5-17(12-14)25-2)18(23)10-11-21-19(24)15-6-8-16(20)9-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,21,24)
InChIKeyWBVVUFAYONZOJL-UHFFFAOYSA-N
MW405.29 g/mol
LogP3.24
Rot. Bonds7

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

4-bromo-N-[3-[(3-methoxyphenyl)methyl-methylamino]-3-oxopropyl]benzamide (PubChem CID 24816811) has the molecular formula C19H21BrN2O3 and a molecular weight of 405.29 g/mol. Its IUPAC name is 4-bromo-N-[3-[(3-methoxyphenyl)methyl-methylamino]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-[(3-methoxyphenyl)methyl-methylamino]-3-oxopropyl]benzamide
PubChem CID24816811
Molecular FormulaC19H21BrN2O3
Molecular Weight405.29 g/mol
Exact Mass404.07
IUPAC Name4-bromo-N-[3-[(3-methoxyphenyl)methyl-methylamino]-3-oxopropyl]benzamide
SMILESCOc1cccc(CN(C)C(=O)CCNC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C19H21BrN2O3/c1-22(13-14-4-3-5-17(12-14)25-2)18(23)10-11-21-19(24)15-6-8-16(20)9-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,21,24)
InChIKeyWBVVUFAYONZOJL-UHFFFAOYSA-N
XLogP3.24
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[(3-methoxyphenyl)methyl-methylamino]-3-oxopropyl]benzamide?
The IUPAC name of 4-bromo-N-[3-[(3-methoxyphenyl)methyl-methylamino]-3-oxopropyl]benzamide (CID 24816811) is 4-bromo-N-[3-[(3-methoxyphenyl)methyl-methylamino]-3-oxopropyl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-[(3-methoxyphenyl)methyl-methylamino]-3-oxopropyl]benzamide?
The canonical SMILES for 4-bromo-N-[3-[(3-methoxyphenyl)methyl-methylamino]-3-oxopropyl]benzamide is COc1cccc(CN(C)C(=O)CCNC(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of 4-bromo-N-[3-[(3-methoxyphenyl)methyl-methylamino]-3-oxopropyl]benzamide?
The InChIKey is WBVVUFAYONZOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O3/c1-22(13-14-4-3-5-17(12-14)25-2)18(23)10-11-21-19(24)15-6-8-16(20)9-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,21,24).
What are the key properties of 4-bromo-N-[3-[(3-methoxyphenyl)methyl-methylamino]-3-oxopropyl]benzamide?
4-bromo-N-[3-[(3-methoxyphenyl)methyl-methylamino]-3-oxopropyl]benzamide has a molecular weight of 405.29 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[(3-methoxyphenyl)methyl-methylamino]-3-oxopropyl]benzamide is sourced from PubChem (CID 24816811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).