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

C27H28Cl2N4O3 — CID 23396194

IUPAC2-[2-(2,4-dichlorophenyl)ethoxy]-4-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzene-1,4-dicarboxamide
SMILESNC(=O)c1ccc(C(=O)NCC2CCN(c3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C27H28Cl2N4O3/c28-21-3-1-19(24(29)16-21)9-14-36-25-15-20(2-4-23(25)26(30)34)27(35)32-17-18-7-12-33(13-8-18)22-5-10-31-11-6-22/h1-6,10-11,15-16,18H,7-9,12-14,17H2,(H2,30,34)(H,32,35)
InChIKeyRAVOKSWRPDYRAE-UHFFFAOYSA-N
MW527.45 g/mol
LogP4.76
Rot. Bonds9

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

2-[2-(2,4-dichlorophenyl)ethoxy]-4-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzene-1,4-dicarboxamide (PubChem CID 23396194) has the molecular formula C27H28Cl2N4O3 and a molecular weight of 527.45 g/mol. Its IUPAC name is 2-[2-(2,4-dichlorophenyl)ethoxy]-4-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name2-[2-(2,4-dichlorophenyl)ethoxy]-4-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzene-1,4-dicarboxamide
PubChem CID23396194
Molecular FormulaC27H28Cl2N4O3
Molecular Weight527.45 g/mol
Exact Mass526.15
IUPAC Name2-[2-(2,4-dichlorophenyl)ethoxy]-4-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzene-1,4-dicarboxamide
SMILESNC(=O)c1ccc(C(=O)NCC2CCN(c3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C27H28Cl2N4O3/c28-21-3-1-19(24(29)16-21)9-14-36-25-15-20(2-4-23(25)26(30)34)27(35)32-17-18-7-12-33(13-8-18)22-5-10-31-11-6-22/h1-6,10-11,15-16,18H,7-9,12-14,17H2,(H2,30,34)(H,32,35)
InChIKeyRAVOKSWRPDYRAE-UHFFFAOYSA-N
XLogP4.76
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.45
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dichlorophenyl)ethoxy]-4-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzene-1,4-dicarboxamide?
The IUPAC name of 2-[2-(2,4-dichlorophenyl)ethoxy]-4-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzene-1,4-dicarboxamide (CID 23396194) is 2-[2-(2,4-dichlorophenyl)ethoxy]-4-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 2-[2-(2,4-dichlorophenyl)ethoxy]-4-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzene-1,4-dicarboxamide?
The canonical SMILES for 2-[2-(2,4-dichlorophenyl)ethoxy]-4-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzene-1,4-dicarboxamide is NC(=O)c1ccc(C(=O)NCC2CCN(c3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[2-(2,4-dichlorophenyl)ethoxy]-4-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzene-1,4-dicarboxamide?
The InChIKey is RAVOKSWRPDYRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N4O3/c28-21-3-1-19(24(29)16-21)9-14-36-25-15-20(2-4-23(25)26(30)34)27(35)32-17-18-7-12-33(13-8-18)22-5-10-31-11-6-22/h1-6,10-11,15-16,18H,7-9,12-14,17H2,(H2,30,34)(H,32,35).
What are the key properties of 2-[2-(2,4-dichlorophenyl)ethoxy]-4-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzene-1,4-dicarboxamide?
2-[2-(2,4-dichlorophenyl)ethoxy]-4-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzene-1,4-dicarboxamide has a molecular weight of 527.45 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dichlorophenyl)ethoxy]-4-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 23396194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).