3-bromo-5-chloro-N-[[1-[2-[(1,2-dimethylcyclobutyl)amino]-2-oxoethyl]piperidin-4-yl]methyl]benzamide

C21H29BrClN3O2 — CID 71294916

IUPAC3-bromo-5-chloro-N-[[1-[2-[(1,2-dimethylcyclobutyl)amino]-2-oxoethyl]piperidin-4-yl]methyl]benzamide
SMILESCC1CCC1(C)NC(=O)CN1CCC(CNC(=O)c2cc(Cl)cc(Br)c2)CC1
InChIInChI=1S/C21H29BrClN3O2/c1-14-3-6-21(14,2)25-19(27)13-26-7-4-15(5-8-26)12-24-20(28)16-9-17(22)11-18(23)10-16/h9-11,14-15H,3-8,12-13H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyHMAQWBNGPSTBTF-UHFFFAOYSA-N
MW470.84 g/mol
LogP3.85
Rot. Bonds6

About 3-bromo-5-chloro-N-[[1-[2-[(1,2-dimethylcyclobutyl)amino]-2-oxoethyl]piperidin-4-yl]methyl]benzamide

3-bromo-5-chloro-N-[[1-[2-[(1,2-dimethylcyclobutyl)amino]-2-oxoethyl]piperidin-4-yl]methyl]benzamide (PubChem CID 71294916) has the molecular formula C21H29BrClN3O2 and a molecular weight of 470.84 g/mol. Its IUPAC name is 3-bromo-5-chloro-N-[[1-[2-[(1,2-dimethylcyclobutyl)amino]-2-oxoethyl]piperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name3-bromo-5-chloro-N-[[1-[2-[(1,2-dimethylcyclobutyl)amino]-2-oxoethyl]piperidin-4-yl]methyl]benzamide
PubChem CID71294916
Molecular FormulaC21H29BrClN3O2
Molecular Weight470.84 g/mol
Exact Mass469.11
IUPAC Name3-bromo-5-chloro-N-[[1-[2-[(1,2-dimethylcyclobutyl)amino]-2-oxoethyl]piperidin-4-yl]methyl]benzamide
SMILESCC1CCC1(C)NC(=O)CN1CCC(CNC(=O)c2cc(Cl)cc(Br)c2)CC1
InChIInChI=1S/C21H29BrClN3O2/c1-14-3-6-21(14,2)25-19(27)13-26-7-4-15(5-8-26)12-24-20(28)16-9-17(22)11-18(23)10-16/h9-11,14-15H,3-8,12-13H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyHMAQWBNGPSTBTF-UHFFFAOYSA-N
XLogP3.85
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.84
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-dichloro-N-[[1-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]piperidin-4-yl]methyl]benzamide
CID 170152750
N-[[1-[2-[tert-butyl(methyl)amino]-2-oxoethyl]piperidin-4-yl]methyl]-3,5-dichlorobenzamide
CID 44540506
3-bromo-5-chloro-N-[(3-hydroxycyclobutyl)methyl]benzamide
CID 107939665
3-chloro-N-[[1-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]-5-fluorobenzamide
CID 170152788
3-bromo-N-[(3-bromocyclohexyl)methyl]-5-chlorobenzamide
CID 106133086
3-bromo-5-methyl-N-[(1-methylpiperidin-4-yl)methyl]benzamide
CID 104852574
3-bromo-N-[1-(bromomethyl)-4-methylcyclohexyl]-5-chlorobenzamide
CID 107941282
3-bromo-N-[(1-ethylpiperidin-4-yl)methyl]benzamide
CID 61383553
3-bromo-5-chloro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide
CID 103827007
3-bromo-5-chloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]benzamide
CID 103827212
3-chloro-5-fluoro-N-[[1-(2-oxoethyl)piperidin-4-yl]methyl]benzamide
CID 146616862
3-chloro-5-fluoro-N-[[2-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-2-azaspiro[3.5]nonan-7-yl]methyl]benzamide
CID 169216257

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-N-[[1-[2-[(1,2-dimethylcyclobutyl)amino]-2-oxoethyl]piperidin-4-yl]methyl]benzamide?
The IUPAC name of 3-bromo-5-chloro-N-[[1-[2-[(1,2-dimethylcyclobutyl)amino]-2-oxoethyl]piperidin-4-yl]methyl]benzamide (CID 71294916) is 3-bromo-5-chloro-N-[[1-[2-[(1,2-dimethylcyclobutyl)amino]-2-oxoethyl]piperidin-4-yl]methyl]benzamide.
What is the SMILES notation for 3-bromo-5-chloro-N-[[1-[2-[(1,2-dimethylcyclobutyl)amino]-2-oxoethyl]piperidin-4-yl]methyl]benzamide?
The canonical SMILES for 3-bromo-5-chloro-N-[[1-[2-[(1,2-dimethylcyclobutyl)amino]-2-oxoethyl]piperidin-4-yl]methyl]benzamide is CC1CCC1(C)NC(=O)CN1CCC(CNC(=O)c2cc(Cl)cc(Br)c2)CC1.
What is the InChIKey of 3-bromo-5-chloro-N-[[1-[2-[(1,2-dimethylcyclobutyl)amino]-2-oxoethyl]piperidin-4-yl]methyl]benzamide?
The InChIKey is HMAQWBNGPSTBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrClN3O2/c1-14-3-6-21(14,2)25-19(27)13-26-7-4-15(5-8-26)12-24-20(28)16-9-17(22)11-18(23)10-16/h9-11,14-15H,3-8,12-13H2,1-2H3,(H,24,28)(H,25,27).
What are the key properties of 3-bromo-5-chloro-N-[[1-[2-[(1,2-dimethylcyclobutyl)amino]-2-oxoethyl]piperidin-4-yl]methyl]benzamide?
3-bromo-5-chloro-N-[[1-[2-[(1,2-dimethylcyclobutyl)amino]-2-oxoethyl]piperidin-4-yl]methyl]benzamide has a molecular weight of 470.84 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-N-[[1-[2-[(1,2-dimethylcyclobutyl)amino]-2-oxoethyl]piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 71294916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).