N-[3-[bis(2-cyanoethyl)amino]propyl]hexadecanamide

C25H46N4O — CID 101100760

IUPACN-[3-[bis(2-cyanoethyl)amino]propyl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)NCCCN(CCC#N)CCC#N
InChIInChI=1S/C25H46N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-25(30)28-21-17-24-29(22-15-19-26)23-16-20-27/h2-18,21-24H2,1H3,(H,28,30)
InChIKeyNZQPVTIGOZDUNO-UHFFFAOYSA-N
MW418.67 g/mol
LogP6.10
Rot. Bonds22

About N-[3-[bis(2-cyanoethyl)amino]propyl]hexadecanamide

N-[3-[bis(2-cyanoethyl)amino]propyl]hexadecanamide (PubChem CID 101100760) has the molecular formula C25H46N4O and a molecular weight of 418.67 g/mol. Its IUPAC name is N-[3-[bis(2-cyanoethyl)amino]propyl]hexadecanamide.

Molecular Properties

Compound NameN-[3-[bis(2-cyanoethyl)amino]propyl]hexadecanamide
PubChem CID101100760
Molecular FormulaC25H46N4O
Molecular Weight418.67 g/mol
Exact Mass418.37
IUPAC NameN-[3-[bis(2-cyanoethyl)amino]propyl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)NCCCN(CCC#N)CCC#N
InChIInChI=1S/C25H46N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-25(30)28-21-17-24-29(22-15-19-26)23-16-20-27/h2-18,21-24H2,1H3,(H,28,30)
InChIKeyNZQPVTIGOZDUNO-UHFFFAOYSA-N
XLogP6.10
TPSA79.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.67
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[3-[bis[3-(tetradecanoylamino)propyl]amino]propyl-[3-(tetradecanoylamino)propyl]amino]propyl]tetradecanamide
CID 88929141
N-(4-cyanobutyl)octanamide
CID 63284822
N-[3-[ethyl-[3-(octanoylamino)propyl]amino]propyl]octanamide
CID 102116497
12-[3-hydroxypropyl-[12-(nonylamino)-12-oxododecyl]amino]-N-nonyldodecanamide
CID 142490959
N-[2-(dipropylamino)ethyl]hexadecanamide
CID 19068804
N-[2-(dibutylamino)ethyl]dodecanamide
CID 23372327
3-[bis[3-[3-(didodecylamino)propylamino]-3-oxopropyl]amino]-N-[3-(didodecylamino)propyl]propanamide
CID 174289694
ethane;N-heptylhexadecanamide
CID 142440540
ethane;N-octylhexanamide
CID 177149935
N-[2-[bis(2-hydroxyethyl)amino]ethyl]henicosanamide
CID 102116577
N-[3-(dimethylamino)propyl]nonanamide
CID 3395805
3-(dibutylamino)-N-dodecylpropanamide
CID 123574973

Frequently Asked Questions

What is the IUPAC name of N-[3-[bis(2-cyanoethyl)amino]propyl]hexadecanamide?
The IUPAC name of N-[3-[bis(2-cyanoethyl)amino]propyl]hexadecanamide (CID 101100760) is N-[3-[bis(2-cyanoethyl)amino]propyl]hexadecanamide.
What is the SMILES notation for N-[3-[bis(2-cyanoethyl)amino]propyl]hexadecanamide?
The canonical SMILES for N-[3-[bis(2-cyanoethyl)amino]propyl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)NCCCN(CCC#N)CCC#N.
What is the InChIKey of N-[3-[bis(2-cyanoethyl)amino]propyl]hexadecanamide?
The InChIKey is NZQPVTIGOZDUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-25(30)28-21-17-24-29(22-15-19-26)23-16-20-27/h2-18,21-24H2,1H3,(H,28,30).
What are the key properties of N-[3-[bis(2-cyanoethyl)amino]propyl]hexadecanamide?
N-[3-[bis(2-cyanoethyl)amino]propyl]hexadecanamide has a molecular weight of 418.67 g/mol, XLogP of 6.10, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[bis(2-cyanoethyl)amino]propyl]hexadecanamide is sourced from PubChem (CID 101100760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).