2-[3,4-dimethoxy-5-[6-[2-(2-methoxyphenoxy)ethylamino]hexan-3-yloxy]phenyl]acetonitrile

C25H34N2O5 — CID 54282148

IUPAC2-[3,4-dimethoxy-5-[6-[2-(2-methoxyphenoxy)ethylamino]hexan-3-yloxy]phenyl]acetonitrile
SMILESCCC(CCCNCCOc1ccccc1OC)Oc1cc(CC#N)cc(OC)c1OC
InChIInChI=1S/C25H34N2O5/c1-5-20(32-24-18-19(12-13-26)17-23(29-3)25(24)30-4)9-8-14-27-15-16-31-22-11-7-6-10-21(22)28-2/h6-7,10-11,17-18,20,27H,5,8-9,12,14-16H2,1-4H3
InChIKeyRRNLSKNFXSTGNO-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.38
Rot. Bonds15

About 2-[3,4-dimethoxy-5-[6-[2-(2-methoxyphenoxy)ethylamino]hexan-3-yloxy]phenyl]acetonitrile

2-[3,4-dimethoxy-5-[6-[2-(2-methoxyphenoxy)ethylamino]hexan-3-yloxy]phenyl]acetonitrile (PubChem CID 54282148) has the molecular formula C25H34N2O5 and a molecular weight of 442.56 g/mol. Its IUPAC name is 2-[3,4-dimethoxy-5-[6-[2-(2-methoxyphenoxy)ethylamino]hexan-3-yloxy]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3,4-dimethoxy-5-[6-[2-(2-methoxyphenoxy)ethylamino]hexan-3-yloxy]phenyl]acetonitrile
PubChem CID54282148
Molecular FormulaC25H34N2O5
Molecular Weight442.56 g/mol
Exact Mass442.25
IUPAC Name2-[3,4-dimethoxy-5-[6-[2-(2-methoxyphenoxy)ethylamino]hexan-3-yloxy]phenyl]acetonitrile
SMILESCCC(CCCNCCOc1ccccc1OC)Oc1cc(CC#N)cc(OC)c1OC
InChIInChI=1S/C25H34N2O5/c1-5-20(32-24-18-19(12-13-26)17-23(29-3)25(24)30-4)9-8-14-27-15-16-31-22-11-7-6-10-21(22)28-2/h6-7,10-11,17-18,20,27H,5,8-9,12,14-16H2,1-4H3
InChIKeyRRNLSKNFXSTGNO-UHFFFAOYSA-N
XLogP4.38
TPSA81.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3,4-dimethoxy-5-[6-[2-(2-methoxyphenoxy)ethylamino]hexan-3-yloxy]phenyl]acetonitrile?
The IUPAC name of 2-[3,4-dimethoxy-5-[6-[2-(2-methoxyphenoxy)ethylamino]hexan-3-yloxy]phenyl]acetonitrile (CID 54282148) is 2-[3,4-dimethoxy-5-[6-[2-(2-methoxyphenoxy)ethylamino]hexan-3-yloxy]phenyl]acetonitrile.
What is the SMILES notation for 2-[3,4-dimethoxy-5-[6-[2-(2-methoxyphenoxy)ethylamino]hexan-3-yloxy]phenyl]acetonitrile?
The canonical SMILES for 2-[3,4-dimethoxy-5-[6-[2-(2-methoxyphenoxy)ethylamino]hexan-3-yloxy]phenyl]acetonitrile is CCC(CCCNCCOc1ccccc1OC)Oc1cc(CC#N)cc(OC)c1OC.
What is the InChIKey of 2-[3,4-dimethoxy-5-[6-[2-(2-methoxyphenoxy)ethylamino]hexan-3-yloxy]phenyl]acetonitrile?
The InChIKey is RRNLSKNFXSTGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O5/c1-5-20(32-24-18-19(12-13-26)17-23(29-3)25(24)30-4)9-8-14-27-15-16-31-22-11-7-6-10-21(22)28-2/h6-7,10-11,17-18,20,27H,5,8-9,12,14-16H2,1-4H3.
What are the key properties of 2-[3,4-dimethoxy-5-[6-[2-(2-methoxyphenoxy)ethylamino]hexan-3-yloxy]phenyl]acetonitrile?
2-[3,4-dimethoxy-5-[6-[2-(2-methoxyphenoxy)ethylamino]hexan-3-yloxy]phenyl]acetonitrile has a molecular weight of 442.56 g/mol, XLogP of 4.38, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-dimethoxy-5-[6-[2-(2-methoxyphenoxy)ethylamino]hexan-3-yloxy]phenyl]acetonitrile is sourced from PubChem (CID 54282148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).