2,2-bis(2-cyanoethyl)-N,N'-diethylpropanediamide

C13H20N4O2 — CID 13163890

IUPAC2,2-bis(2-cyanoethyl)-N,N'-diethylpropanediamide
SMILESCCNC(=O)C(CCC#N)(CCC#N)C(=O)NCC
InChIInChI=1S/C13H20N4O2/c1-3-16-11(18)13(7-5-9-14,8-6-10-15)12(19)17-4-2/h3-8H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyXNUCGJAYOGFJBG-UHFFFAOYSA-N
MW264.33 g/mol
LogP0.85
Rot. Bonds8

About 2,2-bis(2-cyanoethyl)-N,N'-diethylpropanediamide

2,2-bis(2-cyanoethyl)-N,N'-diethylpropanediamide (PubChem CID 13163890) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 2,2-bis(2-cyanoethyl)-N,N'-diethylpropanediamide.

Molecular Properties

Compound Name2,2-bis(2-cyanoethyl)-N,N'-diethylpropanediamide
PubChem CID13163890
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name2,2-bis(2-cyanoethyl)-N,N'-diethylpropanediamide
SMILESCCNC(=O)C(CCC#N)(CCC#N)C(=O)NCC
InChIInChI=1S/C13H20N4O2/c1-3-16-11(18)13(7-5-9-14,8-6-10-15)12(19)17-4-2/h3-8H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyXNUCGJAYOGFJBG-UHFFFAOYSA-N
XLogP0.85
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 60971056
4-acetyl-4-butylheptanedinitrile
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4-acetyl-4-octylheptanedinitrile
CID 12729423
2,2-bis(2-cyanoethyl)propanedioic acid;diethyl 2,2-bis(2-cyanoethyl)propanedioate
CID 87552469
N-ethyl-2,2,2-trifluoroacetamide
CID 581108
ethane;N-ethyl-2,2-dimethylpropanamide
CID 142466715
N-ethyl-2,2-dimethylheptanamide
CID 168939290
2-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]-N-ethylacetamide
CID 115743112
N-(cyanomethyl)-2-(ethylamino)-2-methylpropanamide
CID 62835754
4-(4-cyanobutyl)-N-ethylpiperazine-1-carboxamide
CID 87013481
3-cyano-N-(3,3-dimethylbutyl)propanamide
CID 115173922
N,N'-diethylpropanediamide
CID 4600245

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2-cyanoethyl)-N,N'-diethylpropanediamide?
The IUPAC name of 2,2-bis(2-cyanoethyl)-N,N'-diethylpropanediamide (CID 13163890) is 2,2-bis(2-cyanoethyl)-N,N'-diethylpropanediamide.
What is the SMILES notation for 2,2-bis(2-cyanoethyl)-N,N'-diethylpropanediamide?
The canonical SMILES for 2,2-bis(2-cyanoethyl)-N,N'-diethylpropanediamide is CCNC(=O)C(CCC#N)(CCC#N)C(=O)NCC.
What is the InChIKey of 2,2-bis(2-cyanoethyl)-N,N'-diethylpropanediamide?
The InChIKey is XNUCGJAYOGFJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-3-16-11(18)13(7-5-9-14,8-6-10-15)12(19)17-4-2/h3-8H2,1-2H3,(H,16,18)(H,17,19).
What are the key properties of 2,2-bis(2-cyanoethyl)-N,N'-diethylpropanediamide?
2,2-bis(2-cyanoethyl)-N,N'-diethylpropanediamide has a molecular weight of 264.33 g/mol, XLogP of 0.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2-cyanoethyl)-N,N'-diethylpropanediamide is sourced from PubChem (CID 13163890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).