2-bromo-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]benzamide

C16H18BrN3O2 — CID 108921968

IUPAC2-bromo-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]benzamide
SMILESN#CCC(=O)N1CCC(CNC(=O)c2ccccc2Br)CC1
InChIInChI=1S/C16H18BrN3O2/c17-14-4-2-1-3-13(14)16(22)19-11-12-6-9-20(10-7-12)15(21)5-8-18/h1-4,12H,5-7,9-11H2,(H,19,22)
InChIKeyMUUGSJOIMMRRAC-UHFFFAOYSA-N
MW364.24 g/mol
LogP2.33
Rot. Bonds4

About 2-bromo-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]benzamide

2-bromo-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]benzamide (PubChem CID 108921968) has the molecular formula C16H18BrN3O2 and a molecular weight of 364.24 g/mol. Its IUPAC name is 2-bromo-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]benzamide
PubChem CID108921968
Molecular FormulaC16H18BrN3O2
Molecular Weight364.24 g/mol
Exact Mass363.06
IUPAC Name2-bromo-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]benzamide
SMILESN#CCC(=O)N1CCC(CNC(=O)c2ccccc2Br)CC1
InChIInChI=1S/C16H18BrN3O2/c17-14-4-2-1-3-13(14)16(22)19-11-12-6-9-20(10-7-12)15(21)5-8-18/h1-4,12H,5-7,9-11H2,(H,19,22)
InChIKeyMUUGSJOIMMRRAC-UHFFFAOYSA-N
XLogP2.33
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-[2-(2-bromophenyl)acetyl]piperidin-4-yl]methyl]-2-cyanoacetamide
CID 108922201
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3-methylbenzamide
CID 108922106
2-chloro-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-6-fluorobenzamide
CID 108922186
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-4-(trifluoromethyl)benzamide
CID 108922184
2-bromo-N-(thian-4-ylmethyl)benzamide
CID 115625164
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-(4-methylphenyl)acetamide
CID 108922214
3-[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108543294
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]propanamide
CID 108922132
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3-(2-methoxyphenyl)propanamide
CID 108922222
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 108922004
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3-methoxypropanamide
CID 108922134
N-[(1-acetylpiperidin-4-yl)methyl]-2-aminobenzamide;hydrochloride
CID 119945298

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]benzamide?
The IUPAC name of 2-bromo-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]benzamide (CID 108921968) is 2-bromo-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]benzamide.
What is the SMILES notation for 2-bromo-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]benzamide?
The canonical SMILES for 2-bromo-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]benzamide is N#CCC(=O)N1CCC(CNC(=O)c2ccccc2Br)CC1.
What is the InChIKey of 2-bromo-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]benzamide?
The InChIKey is MUUGSJOIMMRRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O2/c17-14-4-2-1-3-13(14)16(22)19-11-12-6-9-20(10-7-12)15(21)5-8-18/h1-4,12H,5-7,9-11H2,(H,19,22).
What are the key properties of 2-bromo-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]benzamide?
2-bromo-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]benzamide has a molecular weight of 364.24 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 108921968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).