3-[2-[2-[2-[bis(2-cyanoethyl)amino]ethoxy]propan-2-yloxy]ethylamino]propanenitrile

C16H27N5O2 — CID 178166458

IUPAC3-[2-[2-[2-[bis(2-cyanoethyl)amino]ethoxy]propan-2-yloxy]ethylamino]propanenitrile
SMILESCC(C)(OCCNCCC#N)OCCN(CCC#N)CCC#N
InChIInChI=1S/C16H27N5O2/c1-16(2,22-14-10-20-9-3-6-17)23-15-13-21(11-4-7-18)12-5-8-19/h20H,3-5,9-15H2,1-2H3
InChIKeyFCJNEKLCIRDUJV-UHFFFAOYSA-N
MW321.43 g/mol
LogP1.39
Rot. Bonds14

About 3-[2-[2-[2-[bis(2-cyanoethyl)amino]ethoxy]propan-2-yloxy]ethylamino]propanenitrile

3-[2-[2-[2-[bis(2-cyanoethyl)amino]ethoxy]propan-2-yloxy]ethylamino]propanenitrile (PubChem CID 178166458) has the molecular formula C16H27N5O2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 3-[2-[2-[2-[bis(2-cyanoethyl)amino]ethoxy]propan-2-yloxy]ethylamino]propanenitrile.

Molecular Properties

Compound Name3-[2-[2-[2-[bis(2-cyanoethyl)amino]ethoxy]propan-2-yloxy]ethylamino]propanenitrile
PubChem CID178166458
Molecular FormulaC16H27N5O2
Molecular Weight321.43 g/mol
Exact Mass321.22
IUPAC Name3-[2-[2-[2-[bis(2-cyanoethyl)amino]ethoxy]propan-2-yloxy]ethylamino]propanenitrile
SMILESCC(C)(OCCNCCC#N)OCCN(CCC#N)CCC#N
InChIInChI=1S/C16H27N5O2/c1-16(2,22-14-10-20-9-3-6-17)23-15-13-21(11-4-7-18)12-5-8-19/h20H,3-5,9-15H2,1-2H3
InChIKeyFCJNEKLCIRDUJV-UHFFFAOYSA-N
XLogP1.39
TPSA105.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-[2-[2-[2-[bis(2-cyanoethyl)amino]ethoxy]propan-2-yloxy]ethylamino]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-[2-cyanoethyl-[3-(2-cyanoethylamino)propyl]amino]propylamino]propanenitrile
CID 102421593
3-[4-[bis(2-cyanoethyl)amino]butylamino]propanenitrile
CID 100994583
3-[2-[(2-methylpropan-2-yl)oxy]ethyl-(2-methylpropyl)amino]propanenitrile
CID 112692573
3-(2-cyanoethylamino)propanenitrile
CID 160846337
3-[2-[2-methoxyethyl(methyl)amino]ethylamino]propanenitrile
CID 62843290
3-[2-cyanoethyl(3-methoxypropyl)amino]propanenitrile
CID 22497852
3-[2-(2-cyanoethoxy)ethylamino]propanenitrile
CID 13446506
3-[ethyl(2-methoxyethyl)amino]propanenitrile
CID 61448271
N-(2-cyanoethyl)-2-[2-cyanoethyl(2-methoxyethyl)amino]acetamide
CID 63286365
3-[2-methoxyethyl(4,4,4-trifluorobutyl)amino]propanenitrile
CID 115513918
3-[2-methoxyethyl(2-oxoethyl)amino]propanenitrile
CID 63285436
3-[3-chloropropyl(2-methoxyethyl)amino]propanenitrile
CID 63285655

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[bis(2-cyanoethyl)amino]ethoxy]propan-2-yloxy]ethylamino]propanenitrile?
The IUPAC name of 3-[2-[2-[2-[bis(2-cyanoethyl)amino]ethoxy]propan-2-yloxy]ethylamino]propanenitrile (CID 178166458) is 3-[2-[2-[2-[bis(2-cyanoethyl)amino]ethoxy]propan-2-yloxy]ethylamino]propanenitrile.
What is the SMILES notation for 3-[2-[2-[2-[bis(2-cyanoethyl)amino]ethoxy]propan-2-yloxy]ethylamino]propanenitrile?
The canonical SMILES for 3-[2-[2-[2-[bis(2-cyanoethyl)amino]ethoxy]propan-2-yloxy]ethylamino]propanenitrile is CC(C)(OCCNCCC#N)OCCN(CCC#N)CCC#N.
What is the InChIKey of 3-[2-[2-[2-[bis(2-cyanoethyl)amino]ethoxy]propan-2-yloxy]ethylamino]propanenitrile?
The InChIKey is FCJNEKLCIRDUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2/c1-16(2,22-14-10-20-9-3-6-17)23-15-13-21(11-4-7-18)12-5-8-19/h20H,3-5,9-15H2,1-2H3.
What are the key properties of 3-[2-[2-[2-[bis(2-cyanoethyl)amino]ethoxy]propan-2-yloxy]ethylamino]propanenitrile?
3-[2-[2-[2-[bis(2-cyanoethyl)amino]ethoxy]propan-2-yloxy]ethylamino]propanenitrile has a molecular weight of 321.43 g/mol, XLogP of 1.39, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[bis(2-cyanoethyl)amino]ethoxy]propan-2-yloxy]ethylamino]propanenitrile is sourced from PubChem (CID 178166458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).