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

C28H31Cl2N3O3 — CID 22052325

IUPAC3-[2-(2,4-dichlorophenyl)ethoxy]-4-ethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
SMILESCCOc1ccc(C(=O)NCC2CCN(c3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C28H31Cl2N3O3/c1-2-35-26-6-4-22(17-27(26)36-16-11-21-3-5-23(29)18-25(21)30)28(34)32-19-20-9-14-33(15-10-20)24-7-12-31-13-8-24/h3-8,12-13,17-18,20H,2,9-11,14-16,19H2,1H3,(H,32,34)
InChIKeyZXKUYRLODOJGJS-UHFFFAOYSA-N
MW528.48 g/mol
LogP6.05
Rot. Bonds10

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

3-[2-(2,4-dichlorophenyl)ethoxy]-4-ethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide (PubChem CID 22052325) 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-ethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide.

Molecular Properties

Compound Name3-[2-(2,4-dichlorophenyl)ethoxy]-4-ethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
PubChem CID22052325
Molecular FormulaC28H31Cl2N3O3
Molecular Weight528.48 g/mol
Exact Mass527.17
IUPAC Name3-[2-(2,4-dichlorophenyl)ethoxy]-4-ethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
SMILESCCOc1ccc(C(=O)NCC2CCN(c3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C28H31Cl2N3O3/c1-2-35-26-6-4-22(17-27(26)36-16-11-21-3-5-23(29)18-25(21)30)28(34)32-19-20-9-14-33(15-10-20)24-7-12-31-13-8-24/h3-8,12-13,17-18,20H,2,9-11,14-16,19H2,1H3,(H,32,34)
InChIKeyZXKUYRLODOJGJS-UHFFFAOYSA-N
XLogP6.05
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 ≤ 56.05
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-ethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
The IUPAC name of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-ethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide (CID 22052325) is 3-[2-(2,4-dichlorophenyl)ethoxy]-4-ethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide.
What is the SMILES notation for 3-[2-(2,4-dichlorophenyl)ethoxy]-4-ethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
The canonical SMILES for 3-[2-(2,4-dichlorophenyl)ethoxy]-4-ethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide is CCOc1ccc(C(=O)NCC2CCN(c3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-ethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
The InChIKey is ZXKUYRLODOJGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N3O3/c1-2-35-26-6-4-22(17-27(26)36-16-11-21-3-5-23(29)18-25(21)30)28(34)32-19-20-9-14-33(15-10-20)24-7-12-31-13-8-24/h3-8,12-13,17-18,20H,2,9-11,14-16,19H2,1H3,(H,32,34).
What are the key properties of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-ethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
3-[2-(2,4-dichlorophenyl)ethoxy]-4-ethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide has a molecular weight of 528.48 g/mol, XLogP of 6.05, 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-ethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide is sourced from PubChem (CID 22052325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).