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

C28H30Cl2N2O3 — CID 11260802

IUPAC3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-phenylpiperidin-4-yl)methyl]benzamide
SMILESCOc1ccc(C(=O)NCC2CCN(c3ccccc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C28H30Cl2N2O3/c1-34-26-10-8-22(17-27(26)35-16-13-21-7-9-23(29)18-25(21)30)28(33)31-19-20-11-14-32(15-12-20)24-5-3-2-4-6-24/h2-10,17-18,20H,11-16,19H2,1H3,(H,31,33)
InChIKeyOFLOSNNYZAXCDO-UHFFFAOYSA-N
MW513.47 g/mol
LogP6.27
Rot. Bonds9

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

3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-phenylpiperidin-4-yl)methyl]benzamide (PubChem CID 11260802) has the molecular formula C28H30Cl2N2O3 and a molecular weight of 513.47 g/mol. Its IUPAC name is 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-phenylpiperidin-4-yl)methyl]benzamide.

Molecular Properties

Compound Name3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-phenylpiperidin-4-yl)methyl]benzamide
PubChem CID11260802
Molecular FormulaC28H30Cl2N2O3
Molecular Weight513.47 g/mol
Exact Mass512.16
IUPAC Name3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-phenylpiperidin-4-yl)methyl]benzamide
SMILESCOc1ccc(C(=O)NCC2CCN(c3ccccc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C28H30Cl2N2O3/c1-34-26-10-8-22(17-27(26)35-16-13-21-7-9-23(29)18-25(21)30)28(33)31-19-20-11-14-32(15-12-20)24-5-3-2-4-6-24/h2-10,17-18,20H,11-16,19H2,1H3,(H,31,33)
InChIKeyOFLOSNNYZAXCDO-UHFFFAOYSA-N
XLogP6.27
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.47
LogP ≤ 56.27
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-methoxy-N-[(1-phenylpiperidin-4-yl)methyl]benzamide?
The IUPAC name of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-phenylpiperidin-4-yl)methyl]benzamide (CID 11260802) is 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-phenylpiperidin-4-yl)methyl]benzamide.
What is the SMILES notation for 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-phenylpiperidin-4-yl)methyl]benzamide?
The canonical SMILES for 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-phenylpiperidin-4-yl)methyl]benzamide is COc1ccc(C(=O)NCC2CCN(c3ccccc3)CC2)cc1OCCc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-phenylpiperidin-4-yl)methyl]benzamide?
The InChIKey is OFLOSNNYZAXCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N2O3/c1-34-26-10-8-22(17-27(26)35-16-13-21-7-9-23(29)18-25(21)30)28(33)31-19-20-11-14-32(15-12-20)24-5-3-2-4-6-24/h2-10,17-18,20H,11-16,19H2,1H3,(H,31,33).
What are the key properties of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-phenylpiperidin-4-yl)methyl]benzamide?
3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-phenylpiperidin-4-yl)methyl]benzamide has a molecular weight of 513.47 g/mol, XLogP of 6.27, 9 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-methoxy-N-[(1-phenylpiperidin-4-yl)methyl]benzamide is sourced from PubChem (CID 11260802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).