3-bromo-N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide

C25H31BrClN3O2 — CID 508776

IUPAC3-bromo-N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1cccc(Br)c1)C(=O)NCC1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H31BrClN3O2/c1-17(2)23(29-24(31)20-4-3-5-21(26)14-20)25(32)28-15-18-10-12-30(13-11-18)16-19-6-8-22(27)9-7-19/h3-9,14,17-18,23H,10-13,15-16H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyZBWDSRNEJAJVJP-UHFFFAOYSA-N
MW520.90 g/mol
LogP4.89
Rot. Bonds8

About 3-bromo-N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide

3-bromo-N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 508776) has the molecular formula C25H31BrClN3O2 and a molecular weight of 520.90 g/mol. Its IUPAC name is 3-bromo-N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID508776
Molecular FormulaC25H31BrClN3O2
Molecular Weight520.90 g/mol
Exact Mass519.13
IUPAC Name3-bromo-N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1cccc(Br)c1)C(=O)NCC1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H31BrClN3O2/c1-17(2)23(29-24(31)20-4-3-5-21(26)14-20)25(32)28-15-18-10-12-30(13-11-18)16-19-6-8-22(27)9-7-19/h3-9,14,17-18,23H,10-13,15-16H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyZBWDSRNEJAJVJP-UHFFFAOYSA-N
XLogP4.89
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.90
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-chlorobenzamide hydrochloride
CID 14783875
4-chloro-N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]benzamide
CID 155566273
4-chloro-N-[2-(cyclohexylamino)-2-oxoethyl]benzamide
CID 2986095
N-({[1-(4-Chloro-benzyl)-piperidin-4-ylmethyl]-carbamoyl}-methyl)-3-trifluoromethyl-benzamide
CID 508750
4-[(4-Chloro-phenyl)-piperazin-1-yl-methyl]-N,N-diethyl-benzamide
CID 10786358
(R)-N-(1-(4-(4-Chlorophenyl)piperidin-1-yl)-3-methyl-1-oxobutan-2-yl)benzamide
CID 24758044
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 24758046
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 24758172
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-fluorobenzamide
CID 24758174
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 24758176
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,4-difluorobenzamide
CID 24758297
(R)-N-(2-(4-(4-Chlorophenyl)piperidin-1-yl)-1-cyclohexyl-2-oxoethyl)benzamide
CID 24758630

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 3-bromo-N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide (CID 508776) is 3-bromo-N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 3-bromo-N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 3-bromo-N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide is CC(C)C(NC(=O)c1cccc(Br)c1)C(=O)NCC1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-bromo-N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is ZBWDSRNEJAJVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrClN3O2/c1-17(2)23(29-24(31)20-4-3-5-21(26)14-20)25(32)28-15-18-10-12-30(13-11-18)16-19-6-8-22(27)9-7-19/h3-9,14,17-18,23H,10-13,15-16H2,1-2H3,(H,28,32)(H,29,31).
What are the key properties of 3-bromo-N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
3-bromo-N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 520.90 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 508776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).