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

C29H33Cl2N3O3 — CID 22052392

IUPAC3-[2-(2,4-dichlorophenyl)ethoxy]-4-propan-2-yloxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
SMILESCC(C)Oc1ccc(C(=O)NCC2CCN(c3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C29H33Cl2N3O3/c1-20(2)37-27-6-4-23(17-28(27)36-16-11-22-3-5-24(30)18-26(22)31)29(35)33-19-21-9-14-34(15-10-21)25-7-12-32-13-8-25/h3-8,12-13,17-18,20-21H,9-11,14-16,19H2,1-2H3,(H,33,35)
InChIKeyOCXDHMHFDLCZGZ-UHFFFAOYSA-N
MW542.51 g/mol
LogP6.44
Rot. Bonds10

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

3-[2-(2,4-dichlorophenyl)ethoxy]-4-propan-2-yloxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide (PubChem CID 22052392) has the molecular formula C29H33Cl2N3O3 and a molecular weight of 542.51 g/mol. Its IUPAC name is 3-[2-(2,4-dichlorophenyl)ethoxy]-4-propan-2-yloxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide.

Molecular Properties

Compound Name3-[2-(2,4-dichlorophenyl)ethoxy]-4-propan-2-yloxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
PubChem CID22052392
Molecular FormulaC29H33Cl2N3O3
Molecular Weight542.51 g/mol
Exact Mass541.19
IUPAC Name3-[2-(2,4-dichlorophenyl)ethoxy]-4-propan-2-yloxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
SMILESCC(C)Oc1ccc(C(=O)NCC2CCN(c3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C29H33Cl2N3O3/c1-20(2)37-27-6-4-23(17-28(27)36-16-11-22-3-5-24(30)18-26(22)31)29(35)33-19-21-9-14-34(15-10-21)25-7-12-32-13-8-25/h3-8,12-13,17-18,20-21H,9-11,14-16,19H2,1-2H3,(H,33,35)
InChIKeyOCXDHMHFDLCZGZ-UHFFFAOYSA-N
XLogP6.44
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.51
LogP ≤ 56.44
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-propan-2-yloxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
The IUPAC name of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-propan-2-yloxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide (CID 22052392) is 3-[2-(2,4-dichlorophenyl)ethoxy]-4-propan-2-yloxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide.
What is the SMILES notation for 3-[2-(2,4-dichlorophenyl)ethoxy]-4-propan-2-yloxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
The canonical SMILES for 3-[2-(2,4-dichlorophenyl)ethoxy]-4-propan-2-yloxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide is CC(C)Oc1ccc(C(=O)NCC2CCN(c3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-propan-2-yloxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
The InChIKey is OCXDHMHFDLCZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl2N3O3/c1-20(2)37-27-6-4-23(17-28(27)36-16-11-22-3-5-24(30)18-26(22)31)29(35)33-19-21-9-14-34(15-10-21)25-7-12-32-13-8-25/h3-8,12-13,17-18,20-21H,9-11,14-16,19H2,1-2H3,(H,33,35).
What are the key properties of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-propan-2-yloxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
3-[2-(2,4-dichlorophenyl)ethoxy]-4-propan-2-yloxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide has a molecular weight of 542.51 g/mol, XLogP of 6.44, 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-propan-2-yloxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide is sourced from PubChem (CID 22052392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).