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

C28H31Cl2N3O3 — CID 11466687

IUPAC3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(2-methyl-4-pyridinyl)piperidin-4-yl]methyl]benzamide
SMILESCOc1ccc(C(=O)NCC2CCN(c3ccnc(C)c3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C28H31Cl2N3O3/c1-19-15-24(7-11-31-19)33-12-8-20(9-13-33)18-32-28(34)22-4-6-26(35-2)27(16-22)36-14-10-21-3-5-23(29)17-25(21)30/h3-7,11,15-17,20H,8-10,12-14,18H2,1-2H3,(H,32,34)
InChIKeyACFHSVNVQHUVJC-UHFFFAOYSA-N
MW528.48 g/mol
LogP5.97
Rot. Bonds9

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

3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(2-methyl-4-pyridinyl)piperidin-4-yl]methyl]benzamide (PubChem CID 11466687) has the molecular formula C28H31Cl2N3O3 and a molecular weight of 528.48 g/mol. Its IUPAC name is 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(2-methyl-4-pyridinyl)piperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(2-methyl-4-pyridinyl)piperidin-4-yl]methyl]benzamide
PubChem CID11466687
Molecular FormulaC28H31Cl2N3O3
Molecular Weight528.48 g/mol
Exact Mass527.17
IUPAC Name3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(2-methyl-4-pyridinyl)piperidin-4-yl]methyl]benzamide
SMILESCOc1ccc(C(=O)NCC2CCN(c3ccnc(C)c3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C28H31Cl2N3O3/c1-19-15-24(7-11-31-19)33-12-8-20(9-13-33)18-32-28(34)22-4-6-26(35-2)27(16-22)36-14-10-21-3-5-23(29)17-25(21)30/h3-7,11,15-17,20H,8-10,12-14,18H2,1-2H3,(H,32,34)
InChIKeyACFHSVNVQHUVJC-UHFFFAOYSA-N
XLogP5.97
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.48
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(2-methyl-4-pyridinyl)piperidin-4-yl]methyl]benzamide?
The IUPAC name of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(2-methyl-4-pyridinyl)piperidin-4-yl]methyl]benzamide (CID 11466687) is 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(2-methyl-4-pyridinyl)piperidin-4-yl]methyl]benzamide.
What is the SMILES notation for 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(2-methyl-4-pyridinyl)piperidin-4-yl]methyl]benzamide?
The canonical SMILES for 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(2-methyl-4-pyridinyl)piperidin-4-yl]methyl]benzamide is COc1ccc(C(=O)NCC2CCN(c3ccnc(C)c3)CC2)cc1OCCc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(2-methyl-4-pyridinyl)piperidin-4-yl]methyl]benzamide?
The InChIKey is ACFHSVNVQHUVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N3O3/c1-19-15-24(7-11-31-19)33-12-8-20(9-13-33)18-32-28(34)22-4-6-26(35-2)27(16-22)36-14-10-21-3-5-23(29)17-25(21)30/h3-7,11,15-17,20H,8-10,12-14,18H2,1-2H3,(H,32,34).
What are the key properties of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(2-methyl-4-pyridinyl)piperidin-4-yl]methyl]benzamide?
3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(2-methyl-4-pyridinyl)piperidin-4-yl]methyl]benzamide has a molecular weight of 528.48 g/mol, XLogP of 5.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(2-methyl-4-pyridinyl)piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 11466687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).