4-[3-[2-[3-(4-cyanophenoxy)propyl-propan-2-ylamino]ethylamino]propoxy]benzonitrile

C25H32N4O2 — CID 142802588

IUPAC4-[3-[2-[3-(4-cyanophenoxy)propyl-propan-2-ylamino]ethylamino]propoxy]benzonitrile
SMILESCC(C)N(CCCOc1ccc(C#N)cc1)CCNCCCOc1ccc(C#N)cc1
InChIInChI=1S/C25H32N4O2/c1-21(2)29(15-4-18-31-25-11-7-23(20-27)8-12-25)16-14-28-13-3-17-30-24-9-5-22(19-26)6-10-24/h5-12,21,28H,3-4,13-18H2,1-2H3
InChIKeyALFNAMCZCDXWCZ-UHFFFAOYSA-N
MW420.56 g/mol
LogP3.97
Rot. Bonds14

About 4-[3-[2-[3-(4-cyanophenoxy)propyl-propan-2-ylamino]ethylamino]propoxy]benzonitrile

4-[3-[2-[3-(4-cyanophenoxy)propyl-propan-2-ylamino]ethylamino]propoxy]benzonitrile (PubChem CID 142802588) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 4-[3-[2-[3-(4-cyanophenoxy)propyl-propan-2-ylamino]ethylamino]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[2-[3-(4-cyanophenoxy)propyl-propan-2-ylamino]ethylamino]propoxy]benzonitrile
PubChem CID142802588
Molecular FormulaC25H32N4O2
Molecular Weight420.56 g/mol
Exact Mass420.25
IUPAC Name4-[3-[2-[3-(4-cyanophenoxy)propyl-propan-2-ylamino]ethylamino]propoxy]benzonitrile
SMILESCC(C)N(CCCOc1ccc(C#N)cc1)CCNCCCOc1ccc(C#N)cc1
InChIInChI=1S/C25H32N4O2/c1-21(2)29(15-4-18-31-25-11-7-23(20-27)8-12-25)16-14-28-13-3-17-30-24-9-5-22(19-26)6-10-24/h5-12,21,28H,3-4,13-18H2,1-2H3
InChIKeyALFNAMCZCDXWCZ-UHFFFAOYSA-N
XLogP3.97
TPSA81.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[cyclopropylmethyl(propan-2-yl)amino]propoxy]benzonitrile
CID 60967322
3-[2-(4-cyanophenoxy)ethyl-propan-2-ylamino]propanoic acid
CID 60838663
4-[2-(2-aminoethylamino)ethoxy]benzonitrile
CID 69276381
4-[3-[1-(dimethylamino)propan-2-yl-ethylamino]propoxy]benzonitrile
CID 103188933
4-[2-(methylamino)ethoxy]benzonitrile;hydrochloride
CID 146277545
ethyl 4-[2-(4-cyanophenoxy)ethylamino]butanoate
CID 60687882
CID 88918404
CID 88918404
4-[2-[3,3-dimethylbutan-2-yl(methyl)amino]ethoxy]benzonitrile
CID 54942841
4-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzonitrile
CID 113339720
4-decoxybenzonitrile
CID 19021371
1-[4-[3-(diethylamino)propoxy]phenyl]ethanol;4-[3-(dipropylamino)propoxy]benzonitrile
CID 70074611
4-(3-phenoxypropylamino)butanenitrile
CID 60696999

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[3-(4-cyanophenoxy)propyl-propan-2-ylamino]ethylamino]propoxy]benzonitrile?
The IUPAC name of 4-[3-[2-[3-(4-cyanophenoxy)propyl-propan-2-ylamino]ethylamino]propoxy]benzonitrile (CID 142802588) is 4-[3-[2-[3-(4-cyanophenoxy)propyl-propan-2-ylamino]ethylamino]propoxy]benzonitrile.
What is the SMILES notation for 4-[3-[2-[3-(4-cyanophenoxy)propyl-propan-2-ylamino]ethylamino]propoxy]benzonitrile?
The canonical SMILES for 4-[3-[2-[3-(4-cyanophenoxy)propyl-propan-2-ylamino]ethylamino]propoxy]benzonitrile is CC(C)N(CCCOc1ccc(C#N)cc1)CCNCCCOc1ccc(C#N)cc1.
What is the InChIKey of 4-[3-[2-[3-(4-cyanophenoxy)propyl-propan-2-ylamino]ethylamino]propoxy]benzonitrile?
The InChIKey is ALFNAMCZCDXWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2/c1-21(2)29(15-4-18-31-25-11-7-23(20-27)8-12-25)16-14-28-13-3-17-30-24-9-5-22(19-26)6-10-24/h5-12,21,28H,3-4,13-18H2,1-2H3.
What are the key properties of 4-[3-[2-[3-(4-cyanophenoxy)propyl-propan-2-ylamino]ethylamino]propoxy]benzonitrile?
4-[3-[2-[3-(4-cyanophenoxy)propyl-propan-2-ylamino]ethylamino]propoxy]benzonitrile has a molecular weight of 420.56 g/mol, XLogP of 3.97, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[3-(4-cyanophenoxy)propyl-propan-2-ylamino]ethylamino]propoxy]benzonitrile is sourced from PubChem (CID 142802588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).