3-(bromomethyl)-N-(3-methyl-1-piperidin-1-ylbutan-2-yl)benzamide

C18H27BrN2O — CID 123940447

IUPAC3-(bromomethyl)-N-(3-methyl-1-piperidin-1-ylbutan-2-yl)benzamide
SMILESCC(C)C(CN1CCCCC1)NC(=O)c1cccc(CBr)c1
InChIInChI=1S/C18H27BrN2O/c1-14(2)17(13-21-9-4-3-5-10-21)20-18(22)16-8-6-7-15(11-16)12-19/h6-8,11,14,17H,3-5,9-10,12-13H2,1-2H3,(H,20,22)
InChIKeyTYRTVHMIHUTQLL-UHFFFAOYSA-N
MW367.33 g/mol
LogP3.82
Rot. Bonds6

About 3-(bromomethyl)-N-(3-methyl-1-piperidin-1-ylbutan-2-yl)benzamide

3-(bromomethyl)-N-(3-methyl-1-piperidin-1-ylbutan-2-yl)benzamide (PubChem CID 123940447) has the molecular formula C18H27BrN2O and a molecular weight of 367.33 g/mol. Its IUPAC name is 3-(bromomethyl)-N-(3-methyl-1-piperidin-1-ylbutan-2-yl)benzamide.

Molecular Properties

Compound Name3-(bromomethyl)-N-(3-methyl-1-piperidin-1-ylbutan-2-yl)benzamide
PubChem CID123940447
Molecular FormulaC18H27BrN2O
Molecular Weight367.33 g/mol
Exact Mass366.13
IUPAC Name3-(bromomethyl)-N-(3-methyl-1-piperidin-1-ylbutan-2-yl)benzamide
SMILESCC(C)C(CN1CCCCC1)NC(=O)c1cccc(CBr)c1
InChIInChI=1S/C18H27BrN2O/c1-14(2)17(13-21-9-4-3-5-10-21)20-18(22)16-8-6-7-15(11-16)12-19/h6-8,11,14,17H,3-5,9-10,12-13H2,1-2H3,(H,20,22)
InChIKeyTYRTVHMIHUTQLL-UHFFFAOYSA-N
XLogP3.82
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-1-(3,3-dimethylpiperidin-1-yl)-3-methylbutan-2-yl]-3-(hydroxymethyl)benzamide
CID 58458009
3-(bromomethyl)-N-butan-2-ylbenzamide
CID 82109543
2-methyl-3-[(3-methyl-1-piperidin-1-ylbutan-2-yl)carbamoyl]benzoic acid
CID 166290185
N-(1-piperidin-1-ylpropan-2-yl)-3-sulfanylbenzamide
CID 107025389
2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]propanoic acid
CID 82043303
3-iodo-N-(1-piperidin-1-ylpropan-2-yl)benzamide
CID 54937836
3-amino-N-(1-piperidin-1-ylpropan-2-yl)benzamide;dihydrochloride
CID 119851488
N-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 87025907
4-chloro-2-(fluoromethyl)-N-(3-methyl-1-pyrrolidin-1-ylbutan-2-yl)benzamide
CID 123915044
(2S,3S)-3-methyl-2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]pentanoic acid
CID 92929044
N-[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 51147508
3-hydroxy-N-(2-methyl-3-pyrrolidin-1-ylpropyl)benzamide
CID 62992034

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-N-(3-methyl-1-piperidin-1-ylbutan-2-yl)benzamide?
The IUPAC name of 3-(bromomethyl)-N-(3-methyl-1-piperidin-1-ylbutan-2-yl)benzamide (CID 123940447) is 3-(bromomethyl)-N-(3-methyl-1-piperidin-1-ylbutan-2-yl)benzamide.
What is the SMILES notation for 3-(bromomethyl)-N-(3-methyl-1-piperidin-1-ylbutan-2-yl)benzamide?
The canonical SMILES for 3-(bromomethyl)-N-(3-methyl-1-piperidin-1-ylbutan-2-yl)benzamide is CC(C)C(CN1CCCCC1)NC(=O)c1cccc(CBr)c1.
What is the InChIKey of 3-(bromomethyl)-N-(3-methyl-1-piperidin-1-ylbutan-2-yl)benzamide?
The InChIKey is TYRTVHMIHUTQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN2O/c1-14(2)17(13-21-9-4-3-5-10-21)20-18(22)16-8-6-7-15(11-16)12-19/h6-8,11,14,17H,3-5,9-10,12-13H2,1-2H3,(H,20,22).
What are the key properties of 3-(bromomethyl)-N-(3-methyl-1-piperidin-1-ylbutan-2-yl)benzamide?
3-(bromomethyl)-N-(3-methyl-1-piperidin-1-ylbutan-2-yl)benzamide has a molecular weight of 367.33 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-N-(3-methyl-1-piperidin-1-ylbutan-2-yl)benzamide is sourced from PubChem (CID 123940447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).