N-(1-benzylpiperidin-4-yl)-6-bromo-4-oxochromene-3-carboxamide

C22H21BrN2O3 — CID 162652057

IUPACN-(1-benzylpiperidin-4-yl)-6-bromo-4-oxochromene-3-carboxamide
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)c1coc2ccc(Br)cc2c1=O
InChIInChI=1S/C22H21BrN2O3/c23-16-6-7-20-18(12-16)21(26)19(14-28-20)22(27)24-17-8-10-25(11-9-17)13-15-4-2-1-3-5-15/h1-7,12,14,17H,8-11,13H2,(H,24,27)
InChIKeyWWMJGNGNARFWEL-UHFFFAOYSA-N
MW441.33 g/mol
LogP3.95
Rot. Bonds4

About N-(1-benzylpiperidin-4-yl)-6-bromo-4-oxochromene-3-carboxamide

N-(1-benzylpiperidin-4-yl)-6-bromo-4-oxochromene-3-carboxamide (PubChem CID 162652057) has the molecular formula C22H21BrN2O3 and a molecular weight of 441.33 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-6-bromo-4-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-6-bromo-4-oxochromene-3-carboxamide
PubChem CID162652057
Molecular FormulaC22H21BrN2O3
Molecular Weight441.33 g/mol
Exact Mass440.07
IUPAC NameN-(1-benzylpiperidin-4-yl)-6-bromo-4-oxochromene-3-carboxamide
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)c1coc2ccc(Br)cc2c1=O
InChIInChI=1S/C22H21BrN2O3/c23-16-6-7-20-18(12-16)21(26)19(14-28-20)22(27)24-17-8-10-25(11-9-17)13-15-4-2-1-3-5-15/h1-7,12,14,17H,8-11,13H2,(H,24,27)
InChIKeyWWMJGNGNARFWEL-UHFFFAOYSA-N
XLogP3.95
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.33
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-Benzyl-piperidin-4-yl)-5-bromo-2,3-dimethoxy-benzamide
CID 15167710
N-cyclohexyl-4-oxochromene-3-carboxamide
CID 52913781
N-(1-benzylpiperidin-4-yl)-6-bromo-2-oxochromene-3-carboxamide
CID 76309902
5-Bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-ethyl]-2-methoxy-benzamide
CID 11315257
ethyl (4S)-6-bromo-4-[(2-methoxybenzoyl)amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 137386135
ethyl (4S)-6-bromo-4-[(2-hydroxybenzoyl)amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 137386143
N-((R)-1-Benzyl-pyrrolidin-3-ylmethyl)-5-bromo-2-methoxy-benzamide
CID 10001207
N-((S)-1-Benzyl-pyrrolidin-3-ylmethyl)-5-bromo-2-methoxy-benzamide
CID 44380816
N-(((S)-1-allylpyrrolidin-2-yl)methyl)-5-bromo-2-methoxybenzamide
CID 44437897
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-oxochromene-3-carboxamide
CID 162654822
N-[2-(1-benzylpiperidin-4-yl)ethyl]-6-methyl-4-oxochromene-3-carboxamide
CID 162655555
N-[2-(1-benzylpiperidin-4-yl)ethyl]-6-bromo-4-oxochromene-3-carboxamide
CID 162659546

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-6-bromo-4-oxochromene-3-carboxamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-6-bromo-4-oxochromene-3-carboxamide (CID 162652057) is N-(1-benzylpiperidin-4-yl)-6-bromo-4-oxochromene-3-carboxamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-6-bromo-4-oxochromene-3-carboxamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-6-bromo-4-oxochromene-3-carboxamide is O=C(NC1CCN(Cc2ccccc2)CC1)c1coc2ccc(Br)cc2c1=O.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-6-bromo-4-oxochromene-3-carboxamide?
The InChIKey is WWMJGNGNARFWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O3/c23-16-6-7-20-18(12-16)21(26)19(14-28-20)22(27)24-17-8-10-25(11-9-17)13-15-4-2-1-3-5-15/h1-7,12,14,17H,8-11,13H2,(H,24,27).
What are the key properties of N-(1-benzylpiperidin-4-yl)-6-bromo-4-oxochromene-3-carboxamide?
N-(1-benzylpiperidin-4-yl)-6-bromo-4-oxochromene-3-carboxamide has a molecular weight of 441.33 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-6-bromo-4-oxochromene-3-carboxamide is sourced from PubChem (CID 162652057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).