2-bromo-N-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]-3-oxopropyl]-5-fluorobenzamide

C20H29BrFN3O2 — CID 55905038

IUPAC2-bromo-N-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]-3-oxopropyl]-5-fluorobenzamide
SMILESCC(C)(C)CCN1CCN(C(=O)CCNC(=O)c2cc(F)ccc2Br)CC1
InChIInChI=1S/C20H29BrFN3O2/c1-20(2,3)7-9-24-10-12-25(13-11-24)18(26)6-8-23-19(27)16-14-15(22)4-5-17(16)21/h4-5,14H,6-13H2,1-3H3,(H,23,27)
InChIKeyCXUOJCDGOGIBKP-UHFFFAOYSA-N
MW442.37 g/mol
LogP3.29
Rot. Bonds6

About 2-bromo-N-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]-3-oxopropyl]-5-fluorobenzamide

2-bromo-N-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]-3-oxopropyl]-5-fluorobenzamide (PubChem CID 55905038) has the molecular formula C20H29BrFN3O2 and a molecular weight of 442.37 g/mol. Its IUPAC name is 2-bromo-N-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]-3-oxopropyl]-5-fluorobenzamide.

Molecular Properties

Compound Name2-bromo-N-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]-3-oxopropyl]-5-fluorobenzamide
PubChem CID55905038
Molecular FormulaC20H29BrFN3O2
Molecular Weight442.37 g/mol
Exact Mass441.14
IUPAC Name2-bromo-N-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]-3-oxopropyl]-5-fluorobenzamide
SMILESCC(C)(C)CCN1CCN(C(=O)CCNC(=O)c2cc(F)ccc2Br)CC1
InChIInChI=1S/C20H29BrFN3O2/c1-20(2,3)7-9-24-10-12-25(13-11-24)18(26)6-8-23-19(27)16-14-15(22)4-5-17(16)21/h4-5,14H,6-13H2,1-3H3,(H,23,27)
InChIKeyCXUOJCDGOGIBKP-UHFFFAOYSA-N
XLogP3.29
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.37
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-bromo-N-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]-3-oxopropyl]-5-fluorobenzamide 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

2-bromo-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-5-fluorobenzamide
CID 51118033
N-[3-(azocan-1-yl)-3-oxopropyl]-2-bromo-5-fluorobenzamide
CID 51118035
2-bromo-5-fluoro-N-[3-[4-(2-methylpropanoyl)piperazin-1-yl]-3-oxopropyl]benzamide
CID 55792700
2-bromo-5-fluoro-N-[3-[4-(methylamino)piperidin-1-yl]-3-oxopropyl]benzamide
CID 119562171
N-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]-2-bromo-5-fluorobenzamide;hydrochloride
CID 119375106
4-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl]-N-cyclohexylpiperazine-1-carboxamide
CID 55828074
N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-2-bromo-5-fluorobenzamide;hydrochloride
CID 120807548
2-bromo-5-fluoro-N-[3-(2-hydroxyethylamino)-3-oxopropyl]benzamide
CID 78889647
2-bromo-5-fluoro-N-[3-(2-methylpropylamino)-3-oxopropyl]benzamide
CID 115583771
2-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoylamino]acetic acid
CID 119137083
2-bromo-N-(3-chloro-2,2-dimethylpropyl)-5-fluorobenzamide
CID 115364720
N-(2-amino-2-methylpropyl)-2-bromo-5-fluorobenzamide
CID 81483150

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]-3-oxopropyl]-5-fluorobenzamide?
The IUPAC name of 2-bromo-N-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]-3-oxopropyl]-5-fluorobenzamide (CID 55905038) is 2-bromo-N-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]-3-oxopropyl]-5-fluorobenzamide.
What is the SMILES notation for 2-bromo-N-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]-3-oxopropyl]-5-fluorobenzamide?
The canonical SMILES for 2-bromo-N-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]-3-oxopropyl]-5-fluorobenzamide is CC(C)(C)CCN1CCN(C(=O)CCNC(=O)c2cc(F)ccc2Br)CC1.
What is the InChIKey of 2-bromo-N-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]-3-oxopropyl]-5-fluorobenzamide?
The InChIKey is CXUOJCDGOGIBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrFN3O2/c1-20(2,3)7-9-24-10-12-25(13-11-24)18(26)6-8-23-19(27)16-14-15(22)4-5-17(16)21/h4-5,14H,6-13H2,1-3H3,(H,23,27).
What are the key properties of 2-bromo-N-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]-3-oxopropyl]-5-fluorobenzamide?
2-bromo-N-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]-3-oxopropyl]-5-fluorobenzamide has a molecular weight of 442.37 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]-3-oxopropyl]-5-fluorobenzamide is sourced from PubChem (CID 55905038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).