2-[4-[2-[6-(1,4-dioxan-2-ylmethoxy)-4-phenylmethoxy-2-pyridinyl]ethynyl]phenoxy]ethanamine;hydrochloride

C27H29ClN2O5 — CID 166529846

IUPAC2-[4-[2-[6-(1,4-dioxan-2-ylmethoxy)-4-phenylmethoxy-2-pyridinyl]ethynyl]phenoxy]ethanamine;hydrochloride
SMILESCl.NCCOc1ccc(C#Cc2cc(OCc3ccccc3)cc(OCC3COCCO3)n2)cc1
InChIInChI=1S/C27H28N2O5.ClH/c28-12-13-31-24-10-7-21(8-11-24)6-9-23-16-25(33-18-22-4-2-1-3-5-22)17-27(29-23)34-20-26-19-30-14-15-32-26;/h1-5,7-8,10-11,16-17,26H,12-15,18-20,28H2;1H
InChIKeyZQUDMWICYGHLKT-UHFFFAOYSA-N
MW496.99 g/mol
LogP3.61
Rot. Bonds9

About 2-[4-[2-[6-(1,4-dioxan-2-ylmethoxy)-4-phenylmethoxy-2-pyridinyl]ethynyl]phenoxy]ethanamine;hydrochloride

2-[4-[2-[6-(1,4-dioxan-2-ylmethoxy)-4-phenylmethoxy-2-pyridinyl]ethynyl]phenoxy]ethanamine;hydrochloride (PubChem CID 166529846) has the molecular formula C27H29ClN2O5 and a molecular weight of 496.99 g/mol. Its IUPAC name is 2-[4-[2-[6-(1,4-dioxan-2-ylmethoxy)-4-phenylmethoxy-2-pyridinyl]ethynyl]phenoxy]ethanamine;hydrochloride.

Molecular Properties

Compound Name2-[4-[2-[6-(1,4-dioxan-2-ylmethoxy)-4-phenylmethoxy-2-pyridinyl]ethynyl]phenoxy]ethanamine;hydrochloride
PubChem CID166529846
Molecular FormulaC27H29ClN2O5
Molecular Weight496.99 g/mol
Exact Mass496.18
IUPAC Name2-[4-[2-[6-(1,4-dioxan-2-ylmethoxy)-4-phenylmethoxy-2-pyridinyl]ethynyl]phenoxy]ethanamine;hydrochloride
SMILESCl.NCCOc1ccc(C#Cc2cc(OCc3ccccc3)cc(OCC3COCCO3)n2)cc1
InChIInChI=1S/C27H28N2O5.ClH/c28-12-13-31-24-10-7-21(8-11-24)6-9-23-16-25(33-18-22-4-2-1-3-5-22)17-27(29-23)34-20-26-19-30-14-15-32-26;/h1-5,7-8,10-11,16-17,26H,12-15,18-20,28H2;1H
InChIKeyZQUDMWICYGHLKT-UHFFFAOYSA-N
XLogP3.61
TPSA85.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.99
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[6-(1,4-dioxan-2-ylmethoxy)-4-phenylmethoxy-2-pyridinyl]ethynyl]phenoxy]ethanamine;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[2-[4-[2-[6-(1,4-dioxan-2-ylmethoxy)-3-ethyl-4-phenylmethoxy-2-pyridinyl]ethynyl]phenoxy]ethyl]carbamate
CID 166529886
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-phenylmethoxy-6-[2-(4-propylphenyl)ethynyl]pyridine
CID 156500109
6-(1,4-dioxan-2-ylmethoxy)-3-methyl-4-phenylmethoxy-2-[2-(4-propylphenyl)ethynyl]pyridine
CID 166529813
2-[[4-(2-cyclopropylethynyl)phenyl]methoxy]-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-6-ethylpyridine
CID 167420574
2-[2-[4-(2-aminoethoxy)phenyl]ethynyl]-6-(1,4-dioxan-2-ylmethoxy)-3-methyl-1H-pyridin-4-one
CID 176645115
2-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxymethyl]-1,4,7,10,13-pentaoxacyclopentadecane
CID 101012741
2-[[4-(2-cyclopropylethynyl)phenyl]methoxy]-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-6-methylpyrimidine
CID 164856238
N-[3-[4-[6-chloro-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-2-pyridinyl]-3-methylphenyl]prop-2-ynyl]aniline
CID 167420520
2-[[(2R)-1,4-dioxan-2-yl]methoxy]-4-methoxy-6-[2-methyl-4-(pyridin-2-ylmethoxy)phenyl]pyridine
CID 164856213
2-chloro-4-(1,4-dioxan-2-ylmethoxy)-6-methoxypyridine
CID 164856462
1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyrimidin-2-one
CID 164856021
2-[(4-methoxyphenoxy)methyl]-1,4,7,10,13,16-hexaoxacyclooctadecane
CID 102286855

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[6-(1,4-dioxan-2-ylmethoxy)-4-phenylmethoxy-2-pyridinyl]ethynyl]phenoxy]ethanamine;hydrochloride?
The IUPAC name of 2-[4-[2-[6-(1,4-dioxan-2-ylmethoxy)-4-phenylmethoxy-2-pyridinyl]ethynyl]phenoxy]ethanamine;hydrochloride (CID 166529846) is 2-[4-[2-[6-(1,4-dioxan-2-ylmethoxy)-4-phenylmethoxy-2-pyridinyl]ethynyl]phenoxy]ethanamine;hydrochloride.
What is the SMILES notation for 2-[4-[2-[6-(1,4-dioxan-2-ylmethoxy)-4-phenylmethoxy-2-pyridinyl]ethynyl]phenoxy]ethanamine;hydrochloride?
The canonical SMILES for 2-[4-[2-[6-(1,4-dioxan-2-ylmethoxy)-4-phenylmethoxy-2-pyridinyl]ethynyl]phenoxy]ethanamine;hydrochloride is Cl.NCCOc1ccc(C#Cc2cc(OCc3ccccc3)cc(OCC3COCCO3)n2)cc1.
What is the InChIKey of 2-[4-[2-[6-(1,4-dioxan-2-ylmethoxy)-4-phenylmethoxy-2-pyridinyl]ethynyl]phenoxy]ethanamine;hydrochloride?
The InChIKey is ZQUDMWICYGHLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5.ClH/c28-12-13-31-24-10-7-21(8-11-24)6-9-23-16-25(33-18-22-4-2-1-3-5-22)17-27(29-23)34-20-26-19-30-14-15-32-26;/h1-5,7-8,10-11,16-17,26H,12-15,18-20,28H2;1H.
What are the key properties of 2-[4-[2-[6-(1,4-dioxan-2-ylmethoxy)-4-phenylmethoxy-2-pyridinyl]ethynyl]phenoxy]ethanamine;hydrochloride?
2-[4-[2-[6-(1,4-dioxan-2-ylmethoxy)-4-phenylmethoxy-2-pyridinyl]ethynyl]phenoxy]ethanamine;hydrochloride has a molecular weight of 496.99 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[6-(1,4-dioxan-2-ylmethoxy)-4-phenylmethoxy-2-pyridinyl]ethynyl]phenoxy]ethanamine;hydrochloride is sourced from PubChem (CID 166529846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).