4-bromo-3-[2-(2,4-dichlorophenyl)ethoxy]-5-ethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide

C28H30BrCl2N3O3 — CID 22052336

IUPAC4-bromo-3-[2-(2,4-dichlorophenyl)ethoxy]-5-ethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
SMILESCCOc1cc(C(=O)NCC2CCN(c3ccncc3)CC2)cc(OCCc2ccc(Cl)cc2Cl)c1Br
InChIInChI=1S/C28H30BrCl2N3O3/c1-2-36-25-15-21(16-26(27(25)29)37-14-9-20-3-4-22(30)17-24(20)31)28(35)33-18-19-7-12-34(13-8-19)23-5-10-32-11-6-23/h3-6,10-11,15-17,19H,2,7-9,12-14,18H2,1H3,(H,33,35)
InChIKeyXOKXLVZTHDYGDO-UHFFFAOYSA-N
MW607.38 g/mol
LogP6.82
Rot. Bonds10

About 4-bromo-3-[2-(2,4-dichlorophenyl)ethoxy]-5-ethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide

4-bromo-3-[2-(2,4-dichlorophenyl)ethoxy]-5-ethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide (PubChem CID 22052336) has the molecular formula C28H30BrCl2N3O3 and a molecular weight of 607.38 g/mol. Its IUPAC name is 4-bromo-3-[2-(2,4-dichlorophenyl)ethoxy]-5-ethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide.

Molecular Properties

Compound Name4-bromo-3-[2-(2,4-dichlorophenyl)ethoxy]-5-ethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
PubChem CID22052336
Molecular FormulaC28H30BrCl2N3O3
Molecular Weight607.38 g/mol
Exact Mass605.08
IUPAC Name4-bromo-3-[2-(2,4-dichlorophenyl)ethoxy]-5-ethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
SMILESCCOc1cc(C(=O)NCC2CCN(c3ccncc3)CC2)cc(OCCc2ccc(Cl)cc2Cl)c1Br
InChIInChI=1S/C28H30BrCl2N3O3/c1-2-36-25-15-21(16-26(27(25)29)37-14-9-20-3-4-22(30)17-24(20)31)28(35)33-18-19-7-12-34(13-8-19)23-5-10-32-11-6-23/h3-6,10-11,15-17,19H,2,7-9,12-14,18H2,1H3,(H,33,35)
InChIKeyXOKXLVZTHDYGDO-UHFFFAOYSA-N
XLogP6.82
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.38
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[2-(2,4-dichlorophenyl)ethoxy]-5-ethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
The IUPAC name of 4-bromo-3-[2-(2,4-dichlorophenyl)ethoxy]-5-ethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide (CID 22052336) is 4-bromo-3-[2-(2,4-dichlorophenyl)ethoxy]-5-ethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide.
What is the SMILES notation for 4-bromo-3-[2-(2,4-dichlorophenyl)ethoxy]-5-ethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
The canonical SMILES for 4-bromo-3-[2-(2,4-dichlorophenyl)ethoxy]-5-ethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide is CCOc1cc(C(=O)NCC2CCN(c3ccncc3)CC2)cc(OCCc2ccc(Cl)cc2Cl)c1Br.
What is the InChIKey of 4-bromo-3-[2-(2,4-dichlorophenyl)ethoxy]-5-ethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
The InChIKey is XOKXLVZTHDYGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrCl2N3O3/c1-2-36-25-15-21(16-26(27(25)29)37-14-9-20-3-4-22(30)17-24(20)31)28(35)33-18-19-7-12-34(13-8-19)23-5-10-32-11-6-23/h3-6,10-11,15-17,19H,2,7-9,12-14,18H2,1H3,(H,33,35).
What are the key properties of 4-bromo-3-[2-(2,4-dichlorophenyl)ethoxy]-5-ethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
4-bromo-3-[2-(2,4-dichlorophenyl)ethoxy]-5-ethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide has a molecular weight of 607.38 g/mol, XLogP of 6.82, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[2-(2,4-dichlorophenyl)ethoxy]-5-ethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide is sourced from PubChem (CID 22052336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).