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

C28H31Cl2N3O3 — CID 11398411

IUPAC3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzamide
SMILESCOc1ccc(C(=O)NCC2CCN(Cc3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C28H31Cl2N3O3/c1-35-26-5-3-23(16-27(26)36-15-10-22-2-4-24(29)17-25(22)30)28(34)32-18-20-8-13-33(14-9-20)19-21-6-11-31-12-7-21/h2-7,11-12,16-17,20H,8-10,13-15,18-19H2,1H3,(H,32,34)
InChIKeyDFOLWHGZUDJOTI-UHFFFAOYSA-N
MW528.48 g/mol
LogP5.66
Rot. Bonds10

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

3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzamide (PubChem CID 11398411) 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-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzamide
PubChem CID11398411
Molecular FormulaC28H31Cl2N3O3
Molecular Weight528.48 g/mol
Exact Mass527.17
IUPAC Name3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzamide
SMILESCOc1ccc(C(=O)NCC2CCN(Cc3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C28H31Cl2N3O3/c1-35-26-5-3-23(16-27(26)36-15-10-22-2-4-24(29)17-25(22)30)28(34)32-18-20-8-13-33(14-9-20)19-21-6-11-31-12-7-21/h2-7,11-12,16-17,20H,8-10,13-15,18-19H2,1H3,(H,32,34)
InChIKeyDFOLWHGZUDJOTI-UHFFFAOYSA-N
XLogP5.66
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.48
LogP ≤ 55.66
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-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzamide?
The IUPAC name of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzamide (CID 11398411) is 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzamide.
What is the SMILES notation for 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzamide?
The canonical SMILES for 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzamide is COc1ccc(C(=O)NCC2CCN(Cc3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzamide?
The InChIKey is DFOLWHGZUDJOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N3O3/c1-35-26-5-3-23(16-27(26)36-15-10-22-2-4-24(29)17-25(22)30)28(34)32-18-20-8-13-33(14-9-20)19-21-6-11-31-12-7-21/h2-7,11-12,16-17,20H,8-10,13-15,18-19H2,1H3,(H,32,34).
What are the key properties of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzamide?
3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzamide has a molecular weight of 528.48 g/mol, XLogP of 5.66, 10 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-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 11398411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).