3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(6-methoxy-3-pyridinyl)piperidin-4-yl]methyl]benzamide

C28H31Cl2N3O4 — CID 11168755

IUPAC3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(6-methoxy-3-pyridinyl)piperidin-4-yl]methyl]benzamide
SMILESCOc1ccc(N2CCC(CNC(=O)c3ccc(OC)c(OCCc4ccc(Cl)cc4Cl)c3)CC2)cn1
InChIInChI=1S/C28H31Cl2N3O4/c1-35-25-7-4-21(15-26(25)37-14-11-20-3-5-22(29)16-24(20)30)28(34)32-17-19-9-12-33(13-10-19)23-6-8-27(36-2)31-18-23/h3-8,15-16,18-19H,9-14,17H2,1-2H3,(H,32,34)
InChIKeyOPEJJPYJOQCIBD-UHFFFAOYSA-N
MW544.48 g/mol
LogP5.67
Rot. Bonds10

About 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(6-methoxy-3-pyridinyl)piperidin-4-yl]methyl]benzamide

3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(6-methoxy-3-pyridinyl)piperidin-4-yl]methyl]benzamide (PubChem CID 11168755) 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-methoxy-N-[[1-(6-methoxy-3-pyridinyl)piperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(6-methoxy-3-pyridinyl)piperidin-4-yl]methyl]benzamide
PubChem CID11168755
Molecular FormulaC28H31Cl2N3O4
Molecular Weight544.48 g/mol
Exact Mass543.17
IUPAC Name3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(6-methoxy-3-pyridinyl)piperidin-4-yl]methyl]benzamide
SMILESCOc1ccc(N2CCC(CNC(=O)c3ccc(OC)c(OCCc4ccc(Cl)cc4Cl)c3)CC2)cn1
InChIInChI=1S/C28H31Cl2N3O4/c1-35-25-7-4-21(15-26(25)37-14-11-20-3-5-22(29)16-24(20)30)28(34)32-17-19-9-12-33(13-10-19)23-6-8-27(36-2)31-18-23/h3-8,15-16,18-19H,9-14,17H2,1-2H3,(H,32,34)
InChIKeyOPEJJPYJOQCIBD-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-methoxy-N-[[1-(6-methoxy-3-pyridinyl)piperidin-4-yl]methyl]benzamide?
The IUPAC name of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(6-methoxy-3-pyridinyl)piperidin-4-yl]methyl]benzamide (CID 11168755) is 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(6-methoxy-3-pyridinyl)piperidin-4-yl]methyl]benzamide.
What is the SMILES notation for 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(6-methoxy-3-pyridinyl)piperidin-4-yl]methyl]benzamide?
The canonical SMILES for 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(6-methoxy-3-pyridinyl)piperidin-4-yl]methyl]benzamide is COc1ccc(N2CCC(CNC(=O)c3ccc(OC)c(OCCc4ccc(Cl)cc4Cl)c3)CC2)cn1.
What is the InChIKey of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(6-methoxy-3-pyridinyl)piperidin-4-yl]methyl]benzamide?
The InChIKey is OPEJJPYJOQCIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N3O4/c1-35-25-7-4-21(15-26(25)37-14-11-20-3-5-22(29)16-24(20)30)28(34)32-17-19-9-12-33(13-10-19)23-6-8-27(36-2)31-18-23/h3-8,15-16,18-19H,9-14,17H2,1-2H3,(H,32,34).
What are the key properties of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(6-methoxy-3-pyridinyl)piperidin-4-yl]methyl]benzamide?
3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(6-methoxy-3-pyridinyl)piperidin-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-methoxy-N-[[1-(6-methoxy-3-pyridinyl)piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 11168755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).