4-[1-[(4-ethynylphenyl)methyl]piperidin-4-yl]oxy-N-(pyridin-2-ylmethyl)benzamide

C27H27N3O2 — CID 24791467

IUPAC4-[1-[(4-ethynylphenyl)methyl]piperidin-4-yl]oxy-N-(pyridin-2-ylmethyl)benzamide
SMILESC#Cc1ccc(CN2CCC(Oc3ccc(C(=O)NCc4ccccn4)cc3)CC2)cc1
InChIInChI=1S/C27H27N3O2/c1-2-21-6-8-22(9-7-21)20-30-17-14-26(15-18-30)32-25-12-10-23(11-13-25)27(31)29-19-24-5-3-4-16-28-24/h1,3-13,16,26H,14-15,17-20H2,(H,29,31)
InChIKeyKWPJMTWVTBRKAI-UHFFFAOYSA-N
MW425.53 g/mol
LogP4.04
Rot. Bonds7

About 4-[1-[(4-ethynylphenyl)methyl]piperidin-4-yl]oxy-N-(pyridin-2-ylmethyl)benzamide

4-[1-[(4-ethynylphenyl)methyl]piperidin-4-yl]oxy-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 24791467) has the molecular formula C27H27N3O2 and a molecular weight of 425.53 g/mol. Its IUPAC name is 4-[1-[(4-ethynylphenyl)methyl]piperidin-4-yl]oxy-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[1-[(4-ethynylphenyl)methyl]piperidin-4-yl]oxy-N-(pyridin-2-ylmethyl)benzamide
PubChem CID24791467
Molecular FormulaC27H27N3O2
Molecular Weight425.53 g/mol
Exact Mass425.21
IUPAC Name4-[1-[(4-ethynylphenyl)methyl]piperidin-4-yl]oxy-N-(pyridin-2-ylmethyl)benzamide
SMILESC#Cc1ccc(CN2CCC(Oc3ccc(C(=O)NCc4ccccn4)cc3)CC2)cc1
InChIInChI=1S/C27H27N3O2/c1-2-21-6-8-22(9-7-21)20-30-17-14-26(15-18-30)32-25-12-10-23(11-13-25)27(31)29-19-24-5-3-4-16-28-24/h1,3-13,16,26H,14-15,17-20H2,(H,29,31)
InChIKeyKWPJMTWVTBRKAI-UHFFFAOYSA-N
XLogP4.04
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-ethynylphenyl)methyl]piperidin-4-yl]oxy-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of 4-[1-[(4-ethynylphenyl)methyl]piperidin-4-yl]oxy-N-(pyridin-2-ylmethyl)benzamide (CID 24791467) is 4-[1-[(4-ethynylphenyl)methyl]piperidin-4-yl]oxy-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for 4-[1-[(4-ethynylphenyl)methyl]piperidin-4-yl]oxy-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for 4-[1-[(4-ethynylphenyl)methyl]piperidin-4-yl]oxy-N-(pyridin-2-ylmethyl)benzamide is C#Cc1ccc(CN2CCC(Oc3ccc(C(=O)NCc4ccccn4)cc3)CC2)cc1.
What is the InChIKey of 4-[1-[(4-ethynylphenyl)methyl]piperidin-4-yl]oxy-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is KWPJMTWVTBRKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2/c1-2-21-6-8-22(9-7-21)20-30-17-14-26(15-18-30)32-25-12-10-23(11-13-25)27(31)29-19-24-5-3-4-16-28-24/h1,3-13,16,26H,14-15,17-20H2,(H,29,31).
What are the key properties of 4-[1-[(4-ethynylphenyl)methyl]piperidin-4-yl]oxy-N-(pyridin-2-ylmethyl)benzamide?
4-[1-[(4-ethynylphenyl)methyl]piperidin-4-yl]oxy-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 425.53 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-ethynylphenyl)methyl]piperidin-4-yl]oxy-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 24791467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).