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

C26H28Cl2N4O3 — CID 11156562

IUPAC3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-pyrimidin-4-ylpiperidin-4-yl)methyl]benzamide
SMILESCOc1ccc(C(=O)NCC2CCN(c3ccncn3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C26H28Cl2N4O3/c1-34-23-5-3-20(14-24(23)35-13-9-19-2-4-21(27)15-22(19)28)26(33)30-16-18-7-11-32(12-8-18)25-6-10-29-17-31-25/h2-6,10,14-15,17-18H,7-9,11-13,16H2,1H3,(H,30,33)
InChIKeyYNZXWKUWGMCJGP-UHFFFAOYSA-N
MW515.44 g/mol
LogP5.06
Rot. Bonds9

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

3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-pyrimidin-4-ylpiperidin-4-yl)methyl]benzamide (PubChem CID 11156562) has the molecular formula C26H28Cl2N4O3 and a molecular weight of 515.44 g/mol. Its IUPAC name is 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-pyrimidin-4-ylpiperidin-4-yl)methyl]benzamide.

Molecular Properties

Compound Name3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-pyrimidin-4-ylpiperidin-4-yl)methyl]benzamide
PubChem CID11156562
Molecular FormulaC26H28Cl2N4O3
Molecular Weight515.44 g/mol
Exact Mass514.15
IUPAC Name3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-pyrimidin-4-ylpiperidin-4-yl)methyl]benzamide
SMILESCOc1ccc(C(=O)NCC2CCN(c3ccncn3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C26H28Cl2N4O3/c1-34-23-5-3-20(14-24(23)35-13-9-19-2-4-21(27)15-22(19)28)26(33)30-16-18-7-11-32(12-8-18)25-6-10-29-17-31-25/h2-6,10,14-15,17-18H,7-9,11-13,16H2,1H3,(H,30,33)
InChIKeyYNZXWKUWGMCJGP-UHFFFAOYSA-N
XLogP5.06
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.44
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-pyrimidin-4-ylpiperidin-4-yl)methyl]benzamide?
The IUPAC name of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-pyrimidin-4-ylpiperidin-4-yl)methyl]benzamide (CID 11156562) is 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-pyrimidin-4-ylpiperidin-4-yl)methyl]benzamide.
What is the SMILES notation for 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-pyrimidin-4-ylpiperidin-4-yl)methyl]benzamide?
The canonical SMILES for 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-pyrimidin-4-ylpiperidin-4-yl)methyl]benzamide is COc1ccc(C(=O)NCC2CCN(c3ccncn3)CC2)cc1OCCc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-pyrimidin-4-ylpiperidin-4-yl)methyl]benzamide?
The InChIKey is YNZXWKUWGMCJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N4O3/c1-34-23-5-3-20(14-24(23)35-13-9-19-2-4-21(27)15-22(19)28)26(33)30-16-18-7-11-32(12-8-18)25-6-10-29-17-31-25/h2-6,10,14-15,17-18H,7-9,11-13,16H2,1H3,(H,30,33).
What are the key properties of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-pyrimidin-4-ylpiperidin-4-yl)methyl]benzamide?
3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-pyrimidin-4-ylpiperidin-4-yl)methyl]benzamide has a molecular weight of 515.44 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-pyrimidin-4-ylpiperidin-4-yl)methyl]benzamide is sourced from PubChem (CID 11156562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).