3-bromo-N-[3-[3-(4-bromo-2-fluorophenyl)propanoylamino]propyl]benzamide

C19H19Br2FN2O2 — CID 60622420

IUPAC3-bromo-N-[3-[3-(4-bromo-2-fluorophenyl)propanoylamino]propyl]benzamide
SMILESO=C(CCc1ccc(Br)cc1F)NCCCNC(=O)c1cccc(Br)c1
InChIInChI=1S/C19H19Br2FN2O2/c20-15-4-1-3-14(11-15)19(26)24-10-2-9-23-18(25)8-6-13-5-7-16(21)12-17(13)22/h1,3-5,7,11-12H,2,6,8-10H2,(H,23,25)(H,24,26)
InChIKeyWZFIPCCOXKVRSX-UHFFFAOYSA-N
MW486.18 g/mol
LogP4.22
Rot. Bonds8

About 3-bromo-N-[3-[3-(4-bromo-2-fluorophenyl)propanoylamino]propyl]benzamide

3-bromo-N-[3-[3-(4-bromo-2-fluorophenyl)propanoylamino]propyl]benzamide (PubChem CID 60622420) has the molecular formula C19H19Br2FN2O2 and a molecular weight of 486.18 g/mol. Its IUPAC name is 3-bromo-N-[3-[3-(4-bromo-2-fluorophenyl)propanoylamino]propyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[3-[3-(4-bromo-2-fluorophenyl)propanoylamino]propyl]benzamide
PubChem CID60622420
Molecular FormulaC19H19Br2FN2O2
Molecular Weight486.18 g/mol
Exact Mass483.98
IUPAC Name3-bromo-N-[3-[3-(4-bromo-2-fluorophenyl)propanoylamino]propyl]benzamide
SMILESO=C(CCc1ccc(Br)cc1F)NCCCNC(=O)c1cccc(Br)c1
InChIInChI=1S/C19H19Br2FN2O2/c20-15-4-1-3-14(11-15)19(26)24-10-2-9-23-18(25)8-6-13-5-7-16(21)12-17(13)22/h1,3-5,7,11-12H,2,6,8-10H2,(H,23,25)(H,24,26)
InChIKeyWZFIPCCOXKVRSX-UHFFFAOYSA-N
XLogP4.22
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.18
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-aminobutanoylamino)propyl]-3-bromobenzamide
CID 119312115
3-amino-N-[3-(4-bromo-2-fluorophenyl)propyl]propanamide;hydrochloride
CID 119327413
4-bromo-N-[3-[(3-bromobenzoyl)amino]propyl]-3-fluorobenzamide
CID 60622543
3-bromo-N-[2-(4-oxopentanoylamino)ethyl]benzamide
CID 108539699
3-(4-bromo-2-fluorophenyl)-N-[3-oxo-3-(prop-2-ynylamino)propyl]propanamide
CID 49206881
N-(8-aminooctyl)-3-bromobenzamide
CID 54790956
3-(4-bromo-2-fluorophenyl)-N-prop-2-ynylpropanamide
CID 47468902
N-[2-(3-aminopropylamino)-2-oxoethyl]-3-bromobenzamide
CID 119405892
3-[(4-bromo-2-fluorophenyl)methylamino]-N-ethylbenzamide
CID 43231490
3-bromo-N-[2-(3-pyridin-2-ylpropanoylamino)ethyl]benzamide
CID 60615561
3-bromo-N-dodecylbenzamide
CID 603918
3-(4-bromo-2-fluorophenyl)-1-phenylpropan-1-one
CID 43438809

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-[3-(4-bromo-2-fluorophenyl)propanoylamino]propyl]benzamide?
The IUPAC name of 3-bromo-N-[3-[3-(4-bromo-2-fluorophenyl)propanoylamino]propyl]benzamide (CID 60622420) is 3-bromo-N-[3-[3-(4-bromo-2-fluorophenyl)propanoylamino]propyl]benzamide.
What is the SMILES notation for 3-bromo-N-[3-[3-(4-bromo-2-fluorophenyl)propanoylamino]propyl]benzamide?
The canonical SMILES for 3-bromo-N-[3-[3-(4-bromo-2-fluorophenyl)propanoylamino]propyl]benzamide is O=C(CCc1ccc(Br)cc1F)NCCCNC(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[3-[3-(4-bromo-2-fluorophenyl)propanoylamino]propyl]benzamide?
The InChIKey is WZFIPCCOXKVRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Br2FN2O2/c20-15-4-1-3-14(11-15)19(26)24-10-2-9-23-18(25)8-6-13-5-7-16(21)12-17(13)22/h1,3-5,7,11-12H,2,6,8-10H2,(H,23,25)(H,24,26).
What are the key properties of 3-bromo-N-[3-[3-(4-bromo-2-fluorophenyl)propanoylamino]propyl]benzamide?
3-bromo-N-[3-[3-(4-bromo-2-fluorophenyl)propanoylamino]propyl]benzamide has a molecular weight of 486.18 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-[3-(4-bromo-2-fluorophenyl)propanoylamino]propyl]benzamide is sourced from PubChem (CID 60622420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).