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

C28H31Cl2N3O4 — CID 22052319

IUPAC3-[2-(2,4-dichlorophenyl)ethoxy]-4,5-dimethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
SMILESCOc1cc(C(=O)NCC2CCN(c3ccncc3)CC2)cc(OCCc2ccc(Cl)cc2Cl)c1OC
InChIInChI=1S/C28H31Cl2N3O4/c1-35-25-15-21(16-26(27(25)36-2)37-14-9-20-3-4-22(29)17-24(20)30)28(34)32-18-19-7-12-33(13-8-19)23-5-10-31-11-6-23/h3-6,10-11,15-17,19H,7-9,12-14,18H2,1-2H3,(H,32,34)
InChIKeyBUHZALANBOOLCL-UHFFFAOYSA-N
MW544.48 g/mol
LogP5.67
Rot. Bonds10

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

3-[2-(2,4-dichlorophenyl)ethoxy]-4,5-dimethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide (PubChem CID 22052319) has the molecular formula C28H31Cl2N3O4 and a molecular weight of 544.48 g/mol. Its IUPAC name is 3-[2-(2,4-dichlorophenyl)ethoxy]-4,5-dimethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide.

Molecular Properties

Compound Name3-[2-(2,4-dichlorophenyl)ethoxy]-4,5-dimethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
PubChem CID22052319
Molecular FormulaC28H31Cl2N3O4
Molecular Weight544.48 g/mol
Exact Mass543.17
IUPAC Name3-[2-(2,4-dichlorophenyl)ethoxy]-4,5-dimethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
SMILESCOc1cc(C(=O)NCC2CCN(c3ccncc3)CC2)cc(OCCc2ccc(Cl)cc2Cl)c1OC
InChIInChI=1S/C28H31Cl2N3O4/c1-35-25-15-21(16-26(27(25)36-2)37-14-9-20-3-4-22(29)17-24(20)30)28(34)32-18-19-7-12-33(13-8-19)23-5-10-31-11-6-23/h3-6,10-11,15-17,19H,7-9,12-14,18H2,1-2H3,(H,32,34)
InChIKeyBUHZALANBOOLCL-UHFFFAOYSA-N
XLogP5.67
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.48
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dichlorophenyl)ethoxy]-4,5-dimethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
The IUPAC name of 3-[2-(2,4-dichlorophenyl)ethoxy]-4,5-dimethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide (CID 22052319) is 3-[2-(2,4-dichlorophenyl)ethoxy]-4,5-dimethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide.
What is the SMILES notation for 3-[2-(2,4-dichlorophenyl)ethoxy]-4,5-dimethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
The canonical SMILES for 3-[2-(2,4-dichlorophenyl)ethoxy]-4,5-dimethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide is COc1cc(C(=O)NCC2CCN(c3ccncc3)CC2)cc(OCCc2ccc(Cl)cc2Cl)c1OC.
What is the InChIKey of 3-[2-(2,4-dichlorophenyl)ethoxy]-4,5-dimethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
The InChIKey is BUHZALANBOOLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N3O4/c1-35-25-15-21(16-26(27(25)36-2)37-14-9-20-3-4-22(29)17-24(20)30)28(34)32-18-19-7-12-33(13-8-19)23-5-10-31-11-6-23/h3-6,10-11,15-17,19H,7-9,12-14,18H2,1-2H3,(H,32,34).
What are the key properties of 3-[2-(2,4-dichlorophenyl)ethoxy]-4,5-dimethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
3-[2-(2,4-dichlorophenyl)ethoxy]-4,5-dimethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide has a molecular weight of 544.48 g/mol, XLogP of 5.67, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dichlorophenyl)ethoxy]-4,5-dimethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide is sourced from PubChem (CID 22052319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).