2-[3-[4-[phenyl(pyridin-3-yl)methoxy]piperidin-1-yl]propoxy]aniline

C26H31N3O2 — CID 19776747

IUPAC2-[3-[4-[phenyl(pyridin-3-yl)methoxy]piperidin-1-yl]propoxy]aniline
SMILESNc1ccccc1OCCCN1CCC(OC(c2ccccc2)c2cccnc2)CC1
InChIInChI=1S/C26H31N3O2/c27-24-11-4-5-12-25(24)30-19-7-16-29-17-13-23(14-18-29)31-26(21-8-2-1-3-9-21)22-10-6-15-28-20-22/h1-6,8-12,15,20,23,26H,7,13-14,16-19,27H2
InChIKeyACUWWKVVXIQQDW-UHFFFAOYSA-N
MW417.55 g/mol
LogP4.70
Rot. Bonds9

About 2-[3-[4-[phenyl(pyridin-3-yl)methoxy]piperidin-1-yl]propoxy]aniline

2-[3-[4-[phenyl(pyridin-3-yl)methoxy]piperidin-1-yl]propoxy]aniline (PubChem CID 19776747) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is 2-[3-[4-[phenyl(pyridin-3-yl)methoxy]piperidin-1-yl]propoxy]aniline.

Molecular Properties

Compound Name2-[3-[4-[phenyl(pyridin-3-yl)methoxy]piperidin-1-yl]propoxy]aniline
PubChem CID19776747
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name2-[3-[4-[phenyl(pyridin-3-yl)methoxy]piperidin-1-yl]propoxy]aniline
SMILESNc1ccccc1OCCCN1CCC(OC(c2ccccc2)c2cccnc2)CC1
InChIInChI=1S/C26H31N3O2/c27-24-11-4-5-12-25(24)30-19-7-16-29-17-13-23(14-18-29)31-26(21-8-2-1-3-9-21)22-10-6-15-28-20-22/h1-6,8-12,15,20,23,26H,7,13-14,16-19,27H2
InChIKeyACUWWKVVXIQQDW-UHFFFAOYSA-N
XLogP4.70
TPSA60.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[phenyl(pyridin-3-yl)methoxy]piperidin-1-yl]propoxy]aniline?
The IUPAC name of 2-[3-[4-[phenyl(pyridin-3-yl)methoxy]piperidin-1-yl]propoxy]aniline (CID 19776747) is 2-[3-[4-[phenyl(pyridin-3-yl)methoxy]piperidin-1-yl]propoxy]aniline.
What is the SMILES notation for 2-[3-[4-[phenyl(pyridin-3-yl)methoxy]piperidin-1-yl]propoxy]aniline?
The canonical SMILES for 2-[3-[4-[phenyl(pyridin-3-yl)methoxy]piperidin-1-yl]propoxy]aniline is Nc1ccccc1OCCCN1CCC(OC(c2ccccc2)c2cccnc2)CC1.
What is the InChIKey of 2-[3-[4-[phenyl(pyridin-3-yl)methoxy]piperidin-1-yl]propoxy]aniline?
The InChIKey is ACUWWKVVXIQQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2/c27-24-11-4-5-12-25(24)30-19-7-16-29-17-13-23(14-18-29)31-26(21-8-2-1-3-9-21)22-10-6-15-28-20-22/h1-6,8-12,15,20,23,26H,7,13-14,16-19,27H2.
What are the key properties of 2-[3-[4-[phenyl(pyridin-3-yl)methoxy]piperidin-1-yl]propoxy]aniline?
2-[3-[4-[phenyl(pyridin-3-yl)methoxy]piperidin-1-yl]propoxy]aniline has a molecular weight of 417.55 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[phenyl(pyridin-3-yl)methoxy]piperidin-1-yl]propoxy]aniline is sourced from PubChem (CID 19776747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).