3-(N-[2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]acetyl]-4-fluoroanilino)propanamide

C20H23BrFN3O3 — CID 34693159

IUPAC3-(N-[2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]acetyl]-4-fluoroanilino)propanamide
SMILESCOc1ccc(Br)cc1CN(C)CC(=O)N(CCC(N)=O)c1ccc(F)cc1
InChIInChI=1S/C20H23BrFN3O3/c1-24(12-14-11-15(21)3-8-18(14)28-2)13-20(27)25(10-9-19(23)26)17-6-4-16(22)5-7-17/h3-8,11H,9-10,12-13H2,1-2H3,(H2,23,26)
InChIKeyKVBNUUGBXJUJCH-UHFFFAOYSA-N
MW452.32 g/mol
LogP2.94
Rot. Bonds9

About 3-(N-[2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]acetyl]-4-fluoroanilino)propanamide

3-(N-[2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]acetyl]-4-fluoroanilino)propanamide (PubChem CID 34693159) has the molecular formula C20H23BrFN3O3 and a molecular weight of 452.32 g/mol. Its IUPAC name is 3-(N-[2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]acetyl]-4-fluoroanilino)propanamide.

Molecular Properties

Compound Name3-(N-[2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]acetyl]-4-fluoroanilino)propanamide
PubChem CID34693159
Molecular FormulaC20H23BrFN3O3
Molecular Weight452.32 g/mol
Exact Mass451.09
IUPAC Name3-(N-[2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]acetyl]-4-fluoroanilino)propanamide
SMILESCOc1ccc(Br)cc1CN(C)CC(=O)N(CCC(N)=O)c1ccc(F)cc1
InChIInChI=1S/C20H23BrFN3O3/c1-24(12-14-11-15(21)3-8-18(14)28-2)13-20(27)25(10-9-19(23)26)17-6-4-16(22)5-7-17/h3-8,11H,9-10,12-13H2,1-2H3,(H2,23,26)
InChIKeyKVBNUUGBXJUJCH-UHFFFAOYSA-N
XLogP2.94
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.32
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(N-[2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]acetyl]-4-fluoroanilino)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-fluoro-N-[2-[(3-methoxyphenyl)methyl-methylamino]acetyl]anilino)propanamide
CID 34688622
methyl 4-[(5-bromo-2-methoxyphenyl)methyl-methylamino]butanoate
CID 62012294
3-(4-fluoro-N-[2-[2-(4-fluorophenoxy)ethyl-methylamino]acetyl]anilino)propanamide
CID 34721565
4-[[[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
CID 37214883
2-[2-(5-bromo-2-methoxyphenyl)ethyl-methylamino]acetamide
CID 115260219
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 26961717
3-[(2-methoxyphenyl)methyl-methylamino]propanamide
CID 27095531
3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid
CID 60988210
3-(N-[2-[(2-anilino-2-oxoethyl)-methylamino]acetyl]-4-fluoroanilino)propanamide
CID 55639254
2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylacetamide
CID 60938044
1-(5-bromo-2-methoxyphenyl)-4-(dimethylamino)butan-2-one
CID 115345736
4-[2-(5-bromo-2-methoxyphenyl)ethyl-propan-2-ylamino]butanamide
CID 21468763

Frequently Asked Questions

What is the IUPAC name of 3-(N-[2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]acetyl]-4-fluoroanilino)propanamide?
The IUPAC name of 3-(N-[2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]acetyl]-4-fluoroanilino)propanamide (CID 34693159) is 3-(N-[2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]acetyl]-4-fluoroanilino)propanamide.
What is the SMILES notation for 3-(N-[2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]acetyl]-4-fluoroanilino)propanamide?
The canonical SMILES for 3-(N-[2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]acetyl]-4-fluoroanilino)propanamide is COc1ccc(Br)cc1CN(C)CC(=O)N(CCC(N)=O)c1ccc(F)cc1.
What is the InChIKey of 3-(N-[2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]acetyl]-4-fluoroanilino)propanamide?
The InChIKey is KVBNUUGBXJUJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrFN3O3/c1-24(12-14-11-15(21)3-8-18(14)28-2)13-20(27)25(10-9-19(23)26)17-6-4-16(22)5-7-17/h3-8,11H,9-10,12-13H2,1-2H3,(H2,23,26).
What are the key properties of 3-(N-[2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]acetyl]-4-fluoroanilino)propanamide?
3-(N-[2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]acetyl]-4-fluoroanilino)propanamide has a molecular weight of 452.32 g/mol, XLogP of 2.94, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]acetyl]-4-fluoroanilino)propanamide is sourced from PubChem (CID 34693159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).