N-[[(3S)-1-[(1S)-1-(4-bromophenyl)ethyl]piperidin-3-yl]methyl]acetamide

C16H23BrN2O — CID 100848930

IUPACN-[[(3S)-1-[(1S)-1-(4-bromophenyl)ethyl]piperidin-3-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1CCCN([C@@H](C)c2ccc(Br)cc2)C1
InChIInChI=1S/C16H23BrN2O/c1-12(15-5-7-16(17)8-6-15)19-9-3-4-14(11-19)10-18-13(2)20/h5-8,12,14H,3-4,9-11H2,1-2H3,(H,18,20)/t12-,14-/m0/s1
InChIKeyXIWWQVIMYDQMIO-JSGCOSHPSA-N
MW339.28 g/mol
LogP3.36
Rot. Bonds4

About N-[[(3S)-1-[(1S)-1-(4-bromophenyl)ethyl]piperidin-3-yl]methyl]acetamide

N-[[(3S)-1-[(1S)-1-(4-bromophenyl)ethyl]piperidin-3-yl]methyl]acetamide (PubChem CID 100848930) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is N-[[(3S)-1-[(1S)-1-(4-bromophenyl)ethyl]piperidin-3-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(3S)-1-[(1S)-1-(4-bromophenyl)ethyl]piperidin-3-yl]methyl]acetamide
PubChem CID100848930
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC NameN-[[(3S)-1-[(1S)-1-(4-bromophenyl)ethyl]piperidin-3-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1CCCN([C@@H](C)c2ccc(Br)cc2)C1
InChIInChI=1S/C16H23BrN2O/c1-12(15-5-7-16(17)8-6-15)19-9-3-4-14(11-19)10-18-13(2)20/h5-8,12,14H,3-4,9-11H2,1-2H3,(H,18,20)/t12-,14-/m0/s1
InChIKeyXIWWQVIMYDQMIO-JSGCOSHPSA-N
XLogP3.36
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-methyl-1-[1-[1-(4-propan-2-ylphenyl)ethyl]piperidin-3-yl]methanamine
CID 61204878
2-[1-[1-(4-bromophenyl)ethyl]piperidin-3-yl]-2-methylpropanoic acid
CID 83199158
N-[[1-[1-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl]propan-2-amine
CID 63240956
2-amino-2-phenyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]acetamide
CID 119866660
N-methyl-1-[1-(1-phenylethyl)piperidin-3-yl]methanamine;hydrochloride
CID 119914413
N-methyl-1-[1-[1-(4-nitrophenyl)ethyl]piperidin-3-yl]methanamine
CID 61205255
N-[[(3R)-1-[(1R)-1-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl]methanesulfonamide
CID 100838903
S-[1-[1-(4-bromophenyl)ethyl]azetidin-3-yl] ethanethioate
CID 86226755
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111293369
N-[1-(4-bromophenyl)-3-[3-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]acetamide;hydrochloride
CID 119398231
N-[[(3S)-1-[(2R)-2-amino-2-phenylacetyl]piperidin-3-yl]methyl]acetamide
CID 124681917
1-[1-(4-bromophenyl)ethyl]pyrrolidine
CID 12738008

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-[(1S)-1-(4-bromophenyl)ethyl]piperidin-3-yl]methyl]acetamide?
The IUPAC name of N-[[(3S)-1-[(1S)-1-(4-bromophenyl)ethyl]piperidin-3-yl]methyl]acetamide (CID 100848930) is N-[[(3S)-1-[(1S)-1-(4-bromophenyl)ethyl]piperidin-3-yl]methyl]acetamide.
What is the SMILES notation for N-[[(3S)-1-[(1S)-1-(4-bromophenyl)ethyl]piperidin-3-yl]methyl]acetamide?
The canonical SMILES for N-[[(3S)-1-[(1S)-1-(4-bromophenyl)ethyl]piperidin-3-yl]methyl]acetamide is CC(=O)NC[C@@H]1CCCN([C@@H](C)c2ccc(Br)cc2)C1.
What is the InChIKey of N-[[(3S)-1-[(1S)-1-(4-bromophenyl)ethyl]piperidin-3-yl]methyl]acetamide?
The InChIKey is XIWWQVIMYDQMIO-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H23BrN2O/c1-12(15-5-7-16(17)8-6-15)19-9-3-4-14(11-19)10-18-13(2)20/h5-8,12,14H,3-4,9-11H2,1-2H3,(H,18,20)/t12-,14-/m0/s1.
What are the key properties of N-[[(3S)-1-[(1S)-1-(4-bromophenyl)ethyl]piperidin-3-yl]methyl]acetamide?
N-[[(3S)-1-[(1S)-1-(4-bromophenyl)ethyl]piperidin-3-yl]methyl]acetamide has a molecular weight of 339.28 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-[(1S)-1-(4-bromophenyl)ethyl]piperidin-3-yl]methyl]acetamide is sourced from PubChem (CID 100848930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).