3-[(4-ethoxyphenoxy)methyl]-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide

C28H32N2O3 — CID 998650

IUPAC3-[(4-ethoxyphenoxy)methyl]-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
SMILESCCOc1ccc(OCc2cccc(C(=O)Nc3ccc(CN4CCCCC4)cc3)c2)cc1
InChIInChI=1S/C28H32N2O3/c1-2-32-26-13-15-27(16-14-26)33-21-23-7-6-8-24(19-23)28(31)29-25-11-9-22(10-12-25)20-30-17-4-3-5-18-30/h6-16,19H,2-5,17-18,20-21H2,1H3,(H,29,31)
InChIKeyBLRXMCAGJQFGLR-UHFFFAOYSA-N
MW444.58 g/mol
LogP5.90
Rot. Bonds9

About 3-[(4-ethoxyphenoxy)methyl]-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide

3-[(4-ethoxyphenoxy)methyl]-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide (PubChem CID 998650) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is 3-[(4-ethoxyphenoxy)methyl]-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[(4-ethoxyphenoxy)methyl]-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
PubChem CID998650
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC Name3-[(4-ethoxyphenoxy)methyl]-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
SMILESCCOc1ccc(OCc2cccc(C(=O)Nc3ccc(CN4CCCCC4)cc3)c2)cc1
InChIInChI=1S/C28H32N2O3/c1-2-32-26-13-15-27(16-14-26)33-21-23-7-6-8-24(19-23)28(31)29-25-11-9-22(10-12-25)20-30-17-4-3-5-18-30/h6-16,19H,2-5,17-18,20-21H2,1H3,(H,29,31)
InChIKeyBLRXMCAGJQFGLR-UHFFFAOYSA-N
XLogP5.90
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxyphenoxy)methyl]-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide?
The IUPAC name of 3-[(4-ethoxyphenoxy)methyl]-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide (CID 998650) is 3-[(4-ethoxyphenoxy)methyl]-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide.
What is the SMILES notation for 3-[(4-ethoxyphenoxy)methyl]-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide?
The canonical SMILES for 3-[(4-ethoxyphenoxy)methyl]-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide is CCOc1ccc(OCc2cccc(C(=O)Nc3ccc(CN4CCCCC4)cc3)c2)cc1.
What is the InChIKey of 3-[(4-ethoxyphenoxy)methyl]-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide?
The InChIKey is BLRXMCAGJQFGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3/c1-2-32-26-13-15-27(16-14-26)33-21-23-7-6-8-24(19-23)28(31)29-25-11-9-22(10-12-25)20-30-17-4-3-5-18-30/h6-16,19H,2-5,17-18,20-21H2,1H3,(H,29,31).
What are the key properties of 3-[(4-ethoxyphenoxy)methyl]-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide?
3-[(4-ethoxyphenoxy)methyl]-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide has a molecular weight of 444.58 g/mol, XLogP of 5.90, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethoxyphenoxy)methyl]-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide is sourced from PubChem (CID 998650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).