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

C26H27Cl2N3O2 — CID 22052368

IUPAC3-[2-(2,4-dichlorophenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
SMILESO=C(NCC1CCN(c2ccncc2)CC1)c1cccc(OCCc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C26H27Cl2N3O2/c27-22-5-4-20(25(28)17-22)10-15-33-24-3-1-2-21(16-24)26(32)30-18-19-8-13-31(14-9-19)23-6-11-29-12-7-23/h1-7,11-12,16-17,19H,8-10,13-15,18H2,(H,30,32)
InChIKeyAQDTWVBZQDZQEZ-UHFFFAOYSA-N
MW484.43 g/mol
LogP5.66
Rot. Bonds8

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

3-[2-(2,4-dichlorophenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide (PubChem CID 22052368) has the molecular formula C26H27Cl2N3O2 and a molecular weight of 484.43 g/mol. Its IUPAC name is 3-[2-(2,4-dichlorophenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide.

Molecular Properties

Compound Name3-[2-(2,4-dichlorophenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
PubChem CID22052368
Molecular FormulaC26H27Cl2N3O2
Molecular Weight484.43 g/mol
Exact Mass483.15
IUPAC Name3-[2-(2,4-dichlorophenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
SMILESO=C(NCC1CCN(c2ccncc2)CC1)c1cccc(OCCc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C26H27Cl2N3O2/c27-22-5-4-20(25(28)17-22)10-15-33-24-3-1-2-21(16-24)26(32)30-18-19-8-13-31(14-9-19)23-6-11-29-12-7-23/h1-7,11-12,16-17,19H,8-10,13-15,18H2,(H,30,32)
InChIKeyAQDTWVBZQDZQEZ-UHFFFAOYSA-N
XLogP5.66
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.43
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dichlorophenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
The IUPAC name of 3-[2-(2,4-dichlorophenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide (CID 22052368) is 3-[2-(2,4-dichlorophenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide.
What is the SMILES notation for 3-[2-(2,4-dichlorophenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
The canonical SMILES for 3-[2-(2,4-dichlorophenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide is O=C(NCC1CCN(c2ccncc2)CC1)c1cccc(OCCc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 3-[2-(2,4-dichlorophenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
The InChIKey is AQDTWVBZQDZQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N3O2/c27-22-5-4-20(25(28)17-22)10-15-33-24-3-1-2-21(16-24)26(32)30-18-19-8-13-31(14-9-19)23-6-11-29-12-7-23/h1-7,11-12,16-17,19H,8-10,13-15,18H2,(H,30,32).
What are the key properties of 3-[2-(2,4-dichlorophenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
3-[2-(2,4-dichlorophenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide has a molecular weight of 484.43 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dichlorophenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide is sourced from PubChem (CID 22052368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).