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

C15H16BrN3O2 — CID 108550869

IUPAC3-bromo-N-[1-(2-cyanoacetyl)piperidin-4-yl]benzamide
SMILESN#CCC(=O)N1CCC(NC(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C15H16BrN3O2/c16-12-3-1-2-11(10-12)15(21)18-13-5-8-19(9-6-13)14(20)4-7-17/h1-3,10,13H,4-6,8-9H2,(H,18,21)
InChIKeyOUUKLSIIIAGELY-UHFFFAOYSA-N
MW350.22 g/mol
LogP2.08
Rot. Bonds3

About 3-bromo-N-[1-(2-cyanoacetyl)piperidin-4-yl]benzamide

3-bromo-N-[1-(2-cyanoacetyl)piperidin-4-yl]benzamide (PubChem CID 108550869) has the molecular formula C15H16BrN3O2 and a molecular weight of 350.22 g/mol. Its IUPAC name is 3-bromo-N-[1-(2-cyanoacetyl)piperidin-4-yl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[1-(2-cyanoacetyl)piperidin-4-yl]benzamide
PubChem CID108550869
Molecular FormulaC15H16BrN3O2
Molecular Weight350.22 g/mol
Exact Mass349.04
IUPAC Name3-bromo-N-[1-(2-cyanoacetyl)piperidin-4-yl]benzamide
SMILESN#CCC(=O)N1CCC(NC(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C15H16BrN3O2/c16-12-3-1-2-11(10-12)15(21)18-13-5-8-19(9-6-13)14(20)4-7-17/h1-3,10,13H,4-6,8-9H2,(H,18,21)
InChIKeyOUUKLSIIIAGELY-UHFFFAOYSA-N
XLogP2.08
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.22
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[(3-bromobenzoyl)amino]piperidine-1-carboxylate
CID 47392498
3-bromo-N-(1-cyclopropylpiperidin-4-yl)benzamide
CID 60730541
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-3-bromobenzamide
CID 63626811
N-[1-(2-cyanoacetyl)piperidin-4-yl]-4-(dimethylamino)benzamide
CID 108557889
N-[1-(3-bromobenzoyl)piperidin-4-yl]-3,5-dihydroxybenzamide
CID 108558150
N-[1-(adamantane-1-carbonyl)piperidin-4-yl]-3-bromobenzamide
CID 108550938
3-bromo-N-(1-methylpyrrolidin-3-yl)benzamide
CID 61342409
N-[1-[2-(3-bromophenyl)acetyl]piperidin-4-yl]pyridine-3-carboxamide
CID 108924895
3-phenyl-N-(1-propanoylpiperidin-4-yl)benzamide
CID 110819130
N-(1-acetylpiperidin-4-yl)-3-cyanobenzamide
CID 46612755
N-(4-aminocyclohexyl)-3-bromobenzamide;hydrochloride
CID 86277418
3-methoxy-N-(1-pentanoylpiperidin-4-yl)benzamide
CID 110819514

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-(2-cyanoacetyl)piperidin-4-yl]benzamide?
The IUPAC name of 3-bromo-N-[1-(2-cyanoacetyl)piperidin-4-yl]benzamide (CID 108550869) is 3-bromo-N-[1-(2-cyanoacetyl)piperidin-4-yl]benzamide.
What is the SMILES notation for 3-bromo-N-[1-(2-cyanoacetyl)piperidin-4-yl]benzamide?
The canonical SMILES for 3-bromo-N-[1-(2-cyanoacetyl)piperidin-4-yl]benzamide is N#CCC(=O)N1CCC(NC(=O)c2cccc(Br)c2)CC1.
What is the InChIKey of 3-bromo-N-[1-(2-cyanoacetyl)piperidin-4-yl]benzamide?
The InChIKey is OUUKLSIIIAGELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O2/c16-12-3-1-2-11(10-12)15(21)18-13-5-8-19(9-6-13)14(20)4-7-17/h1-3,10,13H,4-6,8-9H2,(H,18,21).
What are the key properties of 3-bromo-N-[1-(2-cyanoacetyl)piperidin-4-yl]benzamide?
3-bromo-N-[1-(2-cyanoacetyl)piperidin-4-yl]benzamide has a molecular weight of 350.22 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1-(2-cyanoacetyl)piperidin-4-yl]benzamide is sourced from PubChem (CID 108550869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).