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4-[2-(5-ethyl-2-pyridinyl)ethoxy]-N-(4-hydroxycyclooctyl)-N-methylbenzamide;methane

C27H42N2O3 — CID 173024941

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[2-(5-ethyl-2-pyridinyl)ethoxy]-N-(4-hydroxycyclooctyl)-N-methylbenzamide;methane
SMILESC.C.CCc1ccc(CCOc2ccc(C(=O)N(C)C3CCCCC(O)CC3)cc2)nc1
InChIInChI=1S/C25H34N2O3.2CH4/c1-3-19-8-11-21(26-18-19)16-17-30-24-14-9-20(10-15-24)25(29)27(2)22-6-4-5-7-23(28)13-12-22;;/h8-11,14-15,18,22-23,28H,3-7,12-13,16-17H2,1-2H3;2*1H4
InChIKeyDNLJFHBLESZJAW-UHFFFAOYSA-N
MW442.64 g/mol
LogP5.69
Rot. Bonds7

About 4-[2-(5-ethyl-2-pyridinyl)ethoxy]-N-(4-hydroxycyclooctyl)-N-methylbenzamide;methane

4-[2-(5-ethyl-2-pyridinyl)ethoxy]-N-(4-hydroxycyclooctyl)-N-methylbenzamide;methane (PubChem CID 173024941) has the molecular formula C27H42N2O3 and a molecular weight of 442.64 g/mol. Its IUPAC name is 4-[2-(5-ethyl-2-pyridinyl)ethoxy]-N-(4-hydroxycyclooctyl)-N-methylbenzamide;methane.

Molecular Properties

Compound Name4-[2-(5-ethyl-2-pyridinyl)ethoxy]-N-(4-hydroxycyclooctyl)-N-methylbenzamide;methane
PubChem CID173024941
Molecular FormulaC27H42N2O3
Molecular Weight442.64 g/mol
Exact Mass442.32
IUPAC Name4-[2-(5-ethyl-2-pyridinyl)ethoxy]-N-(4-hydroxycyclooctyl)-N-methylbenzamide;methane
SMILESC.C.CCc1ccc(CCOc2ccc(C(=O)N(C)C3CCCCC(O)CC3)cc2)nc1
InChIInChI=1S/C25H34N2O3.2CH4/c1-3-19-8-11-21(26-18-19)16-17-30-24-14-9-20(10-15-24)25(29)27(2)22-6-4-5-7-23(28)13-12-22;;/h8-11,14-15,18,22-23,28H,3-7,12-13,16-17H2,1-2H3;2*1H4
InChIKeyDNLJFHBLESZJAW-UHFFFAOYSA-N
XLogP5.69
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-ethyl-2-pyridinyl)ethoxy]-N-(4-hydroxycyclooctyl)-N-methylbenzamide;methane?
The IUPAC name of 4-[2-(5-ethyl-2-pyridinyl)ethoxy]-N-(4-hydroxycyclooctyl)-N-methylbenzamide;methane (CID 173024941) is 4-[2-(5-ethyl-2-pyridinyl)ethoxy]-N-(4-hydroxycyclooctyl)-N-methylbenzamide;methane.
What is the SMILES notation for 4-[2-(5-ethyl-2-pyridinyl)ethoxy]-N-(4-hydroxycyclooctyl)-N-methylbenzamide;methane?
The canonical SMILES for 4-[2-(5-ethyl-2-pyridinyl)ethoxy]-N-(4-hydroxycyclooctyl)-N-methylbenzamide;methane is C.C.CCc1ccc(CCOc2ccc(C(=O)N(C)C3CCCCC(O)CC3)cc2)nc1.
What is the InChIKey of 4-[2-(5-ethyl-2-pyridinyl)ethoxy]-N-(4-hydroxycyclooctyl)-N-methylbenzamide;methane?
The InChIKey is DNLJFHBLESZJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3.2CH4/c1-3-19-8-11-21(26-18-19)16-17-30-24-14-9-20(10-15-24)25(29)27(2)22-6-4-5-7-23(28)13-12-22;;/h8-11,14-15,18,22-23,28H,3-7,12-13,16-17H2,1-2H3;2*1H4.
What are the key properties of 4-[2-(5-ethyl-2-pyridinyl)ethoxy]-N-(4-hydroxycyclooctyl)-N-methylbenzamide;methane?
4-[2-(5-ethyl-2-pyridinyl)ethoxy]-N-(4-hydroxycyclooctyl)-N-methylbenzamide;methane has a molecular weight of 442.64 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-ethyl-2-pyridinyl)ethoxy]-N-(4-hydroxycyclooctyl)-N-methylbenzamide;methane is sourced from PubChem (CID 173024941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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