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

C28H30Cl2N4O3 — CID 22052326

IUPAC4-acetamido-3-[2-(2,4-dichlorophenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
SMILESCC(=O)Nc1ccc(C(=O)NCC2CCN(c3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C28H30Cl2N4O3/c1-19(35)33-26-5-3-22(16-27(26)37-15-10-21-2-4-23(29)17-25(21)30)28(36)32-18-20-8-13-34(14-9-20)24-6-11-31-12-7-24/h2-7,11-12,16-17,20H,8-10,13-15,18H2,1H3,(H,32,36)(H,33,35)
InChIKeyNDDNITDSHULYDX-UHFFFAOYSA-N
MW541.48 g/mol
LogP5.61
Rot. Bonds9

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

4-acetamido-3-[2-(2,4-dichlorophenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide (PubChem CID 22052326) has the molecular formula C28H30Cl2N4O3 and a molecular weight of 541.48 g/mol. Its IUPAC name is 4-acetamido-3-[2-(2,4-dichlorophenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide.

Molecular Properties

Compound Name4-acetamido-3-[2-(2,4-dichlorophenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
PubChem CID22052326
Molecular FormulaC28H30Cl2N4O3
Molecular Weight541.48 g/mol
Exact Mass540.17
IUPAC Name4-acetamido-3-[2-(2,4-dichlorophenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
SMILESCC(=O)Nc1ccc(C(=O)NCC2CCN(c3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C28H30Cl2N4O3/c1-19(35)33-26-5-3-22(16-27(26)37-15-10-21-2-4-23(29)17-25(21)30)28(36)32-18-20-8-13-34(14-9-20)24-6-11-31-12-7-24/h2-7,11-12,16-17,20H,8-10,13-15,18H2,1H3,(H,32,36)(H,33,35)
InChIKeyNDDNITDSHULYDX-UHFFFAOYSA-N
XLogP5.61
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.48
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-acetamido-3-[2-(2,4-dichlorophenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
The IUPAC name of 4-acetamido-3-[2-(2,4-dichlorophenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide (CID 22052326) is 4-acetamido-3-[2-(2,4-dichlorophenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide.
What is the SMILES notation for 4-acetamido-3-[2-(2,4-dichlorophenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
The canonical SMILES for 4-acetamido-3-[2-(2,4-dichlorophenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide is CC(=O)Nc1ccc(C(=O)NCC2CCN(c3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1Cl.
What is the InChIKey of 4-acetamido-3-[2-(2,4-dichlorophenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
The InChIKey is NDDNITDSHULYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N4O3/c1-19(35)33-26-5-3-22(16-27(26)37-15-10-21-2-4-23(29)17-25(21)30)28(36)32-18-20-8-13-34(14-9-20)24-6-11-31-12-7-24/h2-7,11-12,16-17,20H,8-10,13-15,18H2,1H3,(H,32,36)(H,33,35).
What are the key properties of 4-acetamido-3-[2-(2,4-dichlorophenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
4-acetamido-3-[2-(2,4-dichlorophenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide has a molecular weight of 541.48 g/mol, XLogP of 5.61, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-3-[2-(2,4-dichlorophenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide is sourced from PubChem (CID 22052326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).