3-[3-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]phenoxy]propane-1,2-diol

C27H32N2O5 — CID 75078942

IUPAC3-[3-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]phenoxy]propane-1,2-diol
SMILESCOc1ccc(N(Cc2cccnc2)c2cccc(OCC(O)CO)c2)cc1OC1CCCC1
InChIInChI=1S/C27H32N2O5/c1-32-26-12-11-22(15-27(26)34-24-8-2-3-9-24)29(17-20-6-5-13-28-16-20)21-7-4-10-25(14-21)33-19-23(31)18-30/h4-7,10-16,23-24,30-31H,2-3,8-9,17-19H2,1H3
InChIKeyKILAKOLUNLDWCJ-UHFFFAOYSA-N
MW464.56 g/mol
LogP4.48
Rot. Bonds11

About 3-[3-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]phenoxy]propane-1,2-diol

3-[3-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]phenoxy]propane-1,2-diol (PubChem CID 75078942) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is 3-[3-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]phenoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[3-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]phenoxy]propane-1,2-diol
PubChem CID75078942
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Name3-[3-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]phenoxy]propane-1,2-diol
SMILESCOc1ccc(N(Cc2cccnc2)c2cccc(OCC(O)CO)c2)cc1OC1CCCC1
InChIInChI=1S/C27H32N2O5/c1-32-26-12-11-22(15-27(26)34-24-8-2-3-9-24)29(17-20-6-5-13-28-16-20)21-7-4-10-25(14-21)33-19-23(31)18-30/h4-7,10-16,23-24,30-31H,2-3,8-9,17-19H2,1H3
InChIKeyKILAKOLUNLDWCJ-UHFFFAOYSA-N
XLogP4.48
TPSA84.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]phenoxy]propane-1,2-diol?
The IUPAC name of 3-[3-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]phenoxy]propane-1,2-diol (CID 75078942) is 3-[3-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]phenoxy]propane-1,2-diol.
What is the SMILES notation for 3-[3-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]phenoxy]propane-1,2-diol?
The canonical SMILES for 3-[3-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]phenoxy]propane-1,2-diol is COc1ccc(N(Cc2cccnc2)c2cccc(OCC(O)CO)c2)cc1OC1CCCC1.
What is the InChIKey of 3-[3-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]phenoxy]propane-1,2-diol?
The InChIKey is KILAKOLUNLDWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-32-26-12-11-22(15-27(26)34-24-8-2-3-9-24)29(17-20-6-5-13-28-16-20)21-7-4-10-25(14-21)33-19-23(31)18-30/h4-7,10-16,23-24,30-31H,2-3,8-9,17-19H2,1H3.
What are the key properties of 3-[3-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]phenoxy]propane-1,2-diol?
3-[3-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]phenoxy]propane-1,2-diol has a molecular weight of 464.56 g/mol, XLogP of 4.48, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]phenoxy]propane-1,2-diol is sourced from PubChem (CID 75078942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).