N-[2-(1-benzylpiperidin-4-yl)ethyl]-7-bromo-4-oxochromene-3-carboxamide

C24H25BrN2O3 — CID 162674764

IUPACN-[2-(1-benzylpiperidin-4-yl)ethyl]-7-bromo-4-oxochromene-3-carboxamide
SMILESO=C(NCCC1CCN(Cc2ccccc2)CC1)c1coc2cc(Br)ccc2c1=O
InChIInChI=1S/C24H25BrN2O3/c25-19-6-7-20-22(14-19)30-16-21(23(20)28)24(29)26-11-8-17-9-12-27(13-10-17)15-18-4-2-1-3-5-18/h1-7,14,16-17H,8-13,15H2,(H,26,29)
InChIKeyJXKJBFMGHWWKLD-UHFFFAOYSA-N
MW469.38 g/mol
LogP4.59
Rot. Bonds6

About N-[2-(1-benzylpiperidin-4-yl)ethyl]-7-bromo-4-oxochromene-3-carboxamide

N-[2-(1-benzylpiperidin-4-yl)ethyl]-7-bromo-4-oxochromene-3-carboxamide (PubChem CID 162674764) has the molecular formula C24H25BrN2O3 and a molecular weight of 469.38 g/mol. Its IUPAC name is N-[2-(1-benzylpiperidin-4-yl)ethyl]-7-bromo-4-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[2-(1-benzylpiperidin-4-yl)ethyl]-7-bromo-4-oxochromene-3-carboxamide
PubChem CID162674764
Molecular FormulaC24H25BrN2O3
Molecular Weight469.38 g/mol
Exact Mass468.10
IUPAC NameN-[2-(1-benzylpiperidin-4-yl)ethyl]-7-bromo-4-oxochromene-3-carboxamide
SMILESO=C(NCCC1CCN(Cc2ccccc2)CC1)c1coc2cc(Br)ccc2c1=O
InChIInChI=1S/C24H25BrN2O3/c25-19-6-7-20-22(14-19)30-16-21(23(20)28)24(29)26-11-8-17-9-12-27(13-10-17)15-18-4-2-1-3-5-18/h1-7,14,16-17H,8-13,15H2,(H,26,29)
InChIKeyJXKJBFMGHWWKLD-UHFFFAOYSA-N
XLogP4.59
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.38
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzylpiperidin-4-yl)ethyl]-7-bromo-4-oxochromene-3-carboxamide?
The IUPAC name of N-[2-(1-benzylpiperidin-4-yl)ethyl]-7-bromo-4-oxochromene-3-carboxamide (CID 162674764) is N-[2-(1-benzylpiperidin-4-yl)ethyl]-7-bromo-4-oxochromene-3-carboxamide.
What is the SMILES notation for N-[2-(1-benzylpiperidin-4-yl)ethyl]-7-bromo-4-oxochromene-3-carboxamide?
The canonical SMILES for N-[2-(1-benzylpiperidin-4-yl)ethyl]-7-bromo-4-oxochromene-3-carboxamide is O=C(NCCC1CCN(Cc2ccccc2)CC1)c1coc2cc(Br)ccc2c1=O.
What is the InChIKey of N-[2-(1-benzylpiperidin-4-yl)ethyl]-7-bromo-4-oxochromene-3-carboxamide?
The InChIKey is JXKJBFMGHWWKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN2O3/c25-19-6-7-20-22(14-19)30-16-21(23(20)28)24(29)26-11-8-17-9-12-27(13-10-17)15-18-4-2-1-3-5-18/h1-7,14,16-17H,8-13,15H2,(H,26,29).
What are the key properties of N-[2-(1-benzylpiperidin-4-yl)ethyl]-7-bromo-4-oxochromene-3-carboxamide?
N-[2-(1-benzylpiperidin-4-yl)ethyl]-7-bromo-4-oxochromene-3-carboxamide has a molecular weight of 469.38 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzylpiperidin-4-yl)ethyl]-7-bromo-4-oxochromene-3-carboxamide is sourced from PubChem (CID 162674764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).