4-[bromo-[1-(pyridin-4-ylmethyl)piperidin-4-ylidene]methyl]-N,N-diethylbenzamide

C23H28BrN3O — CID 67092079

IUPAC4-[bromo-[1-(pyridin-4-ylmethyl)piperidin-4-ylidene]methyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(C(Br)=C2CCN(Cc3ccncc3)CC2)cc1
InChIInChI=1S/C23H28BrN3O/c1-3-27(4-2)23(28)21-7-5-19(6-8-21)22(24)20-11-15-26(16-12-20)17-18-9-13-25-14-10-18/h5-10,13-14H,3-4,11-12,15-17H2,1-2H3
InChIKeySKTZABIROMEQFN-UHFFFAOYSA-N
MW442.40 g/mol
LogP4.97
Rot. Bonds6

About 4-[bromo-[1-(pyridin-4-ylmethyl)piperidin-4-ylidene]methyl]-N,N-diethylbenzamide

4-[bromo-[1-(pyridin-4-ylmethyl)piperidin-4-ylidene]methyl]-N,N-diethylbenzamide (PubChem CID 67092079) has the molecular formula C23H28BrN3O and a molecular weight of 442.40 g/mol. Its IUPAC name is 4-[bromo-[1-(pyridin-4-ylmethyl)piperidin-4-ylidene]methyl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[bromo-[1-(pyridin-4-ylmethyl)piperidin-4-ylidene]methyl]-N,N-diethylbenzamide
PubChem CID67092079
Molecular FormulaC23H28BrN3O
Molecular Weight442.40 g/mol
Exact Mass441.14
IUPAC Name4-[bromo-[1-(pyridin-4-ylmethyl)piperidin-4-ylidene]methyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(C(Br)=C2CCN(Cc3ccncc3)CC2)cc1
InChIInChI=1S/C23H28BrN3O/c1-3-27(4-2)23(28)21-7-5-19(6-8-21)22(24)20-11-15-26(16-12-20)17-18-9-13-25-14-10-18/h5-10,13-14H,3-4,11-12,15-17H2,1-2H3
InChIKeySKTZABIROMEQFN-UHFFFAOYSA-N
XLogP4.97
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[bromo-[1-(pyridin-4-ylmethyl)piperidin-4-ylidene]methyl]-N,N-diethylbenzamide?
The IUPAC name of 4-[bromo-[1-(pyridin-4-ylmethyl)piperidin-4-ylidene]methyl]-N,N-diethylbenzamide (CID 67092079) is 4-[bromo-[1-(pyridin-4-ylmethyl)piperidin-4-ylidene]methyl]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[bromo-[1-(pyridin-4-ylmethyl)piperidin-4-ylidene]methyl]-N,N-diethylbenzamide?
The canonical SMILES for 4-[bromo-[1-(pyridin-4-ylmethyl)piperidin-4-ylidene]methyl]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(C(Br)=C2CCN(Cc3ccncc3)CC2)cc1.
What is the InChIKey of 4-[bromo-[1-(pyridin-4-ylmethyl)piperidin-4-ylidene]methyl]-N,N-diethylbenzamide?
The InChIKey is SKTZABIROMEQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN3O/c1-3-27(4-2)23(28)21-7-5-19(6-8-21)22(24)20-11-15-26(16-12-20)17-18-9-13-25-14-10-18/h5-10,13-14H,3-4,11-12,15-17H2,1-2H3.
What are the key properties of 4-[bromo-[1-(pyridin-4-ylmethyl)piperidin-4-ylidene]methyl]-N,N-diethylbenzamide?
4-[bromo-[1-(pyridin-4-ylmethyl)piperidin-4-ylidene]methyl]-N,N-diethylbenzamide has a molecular weight of 442.40 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bromo-[1-(pyridin-4-ylmethyl)piperidin-4-ylidene]methyl]-N,N-diethylbenzamide is sourced from PubChem (CID 67092079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).