2-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-6-[4-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-2-pyridinyl]benzonitrile

C36H42N4O8 — CID 134230945

IUPAC2-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-6-[4-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-2-pyridinyl]benzonitrile
SMILESCOc1cc(OCc2ccnc(-c3cccc(COc4cc(OC)c(CNCCO)c(OC)c4)c3C#N)c2)cc(OC)c1CNCCO
InChIInChI=1S/C36H42N4O8/c1-43-33-15-26(16-34(44-2)30(33)20-38-10-12-41)47-22-24-8-9-40-32(14-24)28-7-5-6-25(29(28)19-37)23-48-27-17-35(45-3)31(21-39-11-13-42)36(18-27)46-4/h5-9,14-18,38-39,41-42H,10-13,20-23H2,1-4H3
InChIKeyAEZKFOABLJGYLT-UHFFFAOYSA-N
MW658.75 g/mol
LogP3.98
Rot. Bonds19

About 2-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-6-[4-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-2-pyridinyl]benzonitrile

2-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-6-[4-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-2-pyridinyl]benzonitrile (PubChem CID 134230945) has the molecular formula C36H42N4O8 and a molecular weight of 658.75 g/mol. Its IUPAC name is 2-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-6-[4-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-2-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-6-[4-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-2-pyridinyl]benzonitrile
PubChem CID134230945
Molecular FormulaC36H42N4O8
Molecular Weight658.75 g/mol
Exact Mass658.30
IUPAC Name2-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-6-[4-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-2-pyridinyl]benzonitrile
SMILESCOc1cc(OCc2ccnc(-c3cccc(COc4cc(OC)c(CNCCO)c(OC)c4)c3C#N)c2)cc(OC)c1CNCCO
InChIInChI=1S/C36H42N4O8/c1-43-33-15-26(16-34(44-2)30(33)20-38-10-12-41)47-22-24-8-9-40-32(14-24)28-7-5-6-25(29(28)19-37)23-48-27-17-35(45-3)31(21-39-11-13-42)36(18-27)46-4/h5-9,14-18,38-39,41-42H,10-13,20-23H2,1-4H3
InChIKeyAEZKFOABLJGYLT-UHFFFAOYSA-N
XLogP3.98
TPSA156.58 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.75
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-6-[4-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-2-pyridinyl]benzonitrile with MolForge

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Related Compounds

2-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-6-[3-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]phenyl]benzonitrile
CID 134230989
2-[2-[[4-[[(2-hydroxyphenyl)methylamino]methyl]-3,5-dimethoxyphenoxy]methyl]phenyl]benzonitrile
CID 174802356
5-[[5-[[2-cyano-3-[3-[[4-[(2-hydroxyethylamino)methyl]-2-methylphenoxy]methyl]phenyl]phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 134240528
5-[[5-[[3-[2-cyano-3-[[5-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-hydroxyethylamino)methyl]-2-methylphenoxy]methyl]phenyl]phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]-4-methylphenoxy]methyl]pyridine-3-carbonitrile
CID 134231725
2-[2-[[3,5-dimethoxy-4-[(2-pyrrolidin-1-ylethylamino)methyl]phenoxy]methyl]phenyl]benzonitrile
CID 174802348
2-[(2,6-dimethoxyphenyl)methylamino]ethanol
CID 82673406
2-[[2,6-dimethoxy-4-[[2-methyl-3-[3-(2-morpholin-4-ylethoxy)phenyl]phenyl]methoxy]phenyl]methylamino]ethanol
CID 121460134
(2S)-1-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]propan-2-ol
CID 121452790
5-[[5-[(Z)-1-fluoro-2-[3-[3-[(Z)-2-fluoro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 146301102
7-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]-N-hydroxyheptanamide
CID 163322236
1-[[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]methyl]cyclohexan-1-ol
CID 121452789
3-[[5-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]benzonitrile
CID 163212059

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-6-[4-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-2-pyridinyl]benzonitrile?
The IUPAC name of 2-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-6-[4-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-2-pyridinyl]benzonitrile (CID 134230945) is 2-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-6-[4-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-2-pyridinyl]benzonitrile.
What is the SMILES notation for 2-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-6-[4-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-2-pyridinyl]benzonitrile?
The canonical SMILES for 2-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-6-[4-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-2-pyridinyl]benzonitrile is COc1cc(OCc2ccnc(-c3cccc(COc4cc(OC)c(CNCCO)c(OC)c4)c3C#N)c2)cc(OC)c1CNCCO.
What is the InChIKey of 2-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-6-[4-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-2-pyridinyl]benzonitrile?
The InChIKey is AEZKFOABLJGYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O8/c1-43-33-15-26(16-34(44-2)30(33)20-38-10-12-41)47-22-24-8-9-40-32(14-24)28-7-5-6-25(29(28)19-37)23-48-27-17-35(45-3)31(21-39-11-13-42)36(18-27)46-4/h5-9,14-18,38-39,41-42H,10-13,20-23H2,1-4H3.
What are the key properties of 2-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-6-[4-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-2-pyridinyl]benzonitrile?
2-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-6-[4-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-2-pyridinyl]benzonitrile has a molecular weight of 658.75 g/mol, XLogP of 3.98, 19 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-6-[4-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-2-pyridinyl]benzonitrile is sourced from PubChem (CID 134230945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).