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

C27H29Cl2N3O2 — CID 23396230

IUPAC3-[2-(2,4-dichlorophenyl)ethoxy]-4-methyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
SMILESCc1ccc(C(=O)NCC2CCN(c3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C27H29Cl2N3O2/c1-19-2-3-22(16-26(19)34-15-10-21-4-5-23(28)17-25(21)29)27(33)31-18-20-8-13-32(14-9-20)24-6-11-30-12-7-24/h2-7,11-12,16-17,20H,8-10,13-15,18H2,1H3,(H,31,33)
InChIKeyQPHKHBUNEICWPT-UHFFFAOYSA-N
MW498.45 g/mol
LogP5.96
Rot. Bonds8

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

3-[2-(2,4-dichlorophenyl)ethoxy]-4-methyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide (PubChem CID 23396230) has the molecular formula C27H29Cl2N3O2 and a molecular weight of 498.45 g/mol. Its IUPAC name is 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide.

Molecular Properties

Compound Name3-[2-(2,4-dichlorophenyl)ethoxy]-4-methyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
PubChem CID23396230
Molecular FormulaC27H29Cl2N3O2
Molecular Weight498.45 g/mol
Exact Mass497.16
IUPAC Name3-[2-(2,4-dichlorophenyl)ethoxy]-4-methyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
SMILESCc1ccc(C(=O)NCC2CCN(c3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C27H29Cl2N3O2/c1-19-2-3-22(16-26(19)34-15-10-21-4-5-23(28)17-25(21)29)27(33)31-18-20-8-13-32(14-9-20)24-6-11-30-12-7-24/h2-7,11-12,16-17,20H,8-10,13-15,18H2,1H3,(H,31,33)
InChIKeyQPHKHBUNEICWPT-UHFFFAOYSA-N
XLogP5.96
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.45
LogP ≤ 55.96
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]-4-methyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
The IUPAC name of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide (CID 23396230) is 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide.
What is the SMILES notation for 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
The canonical SMILES for 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide is Cc1ccc(C(=O)NCC2CCN(c3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
The InChIKey is QPHKHBUNEICWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N3O2/c1-19-2-3-22(16-26(19)34-15-10-21-4-5-23(28)17-25(21)29)27(33)31-18-20-8-13-32(14-9-20)24-6-11-30-12-7-24/h2-7,11-12,16-17,20H,8-10,13-15,18H2,1H3,(H,31,33).
What are the key properties of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
3-[2-(2,4-dichlorophenyl)ethoxy]-4-methyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide has a molecular weight of 498.45 g/mol, XLogP of 5.96, 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]-4-methyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide is sourced from PubChem (CID 23396230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).