2-[5-cyano-3-(cyanomethyl)-1,3-diazinan-1-yl]-3-[3-(cyanomethyl)-5-(diethylamino)-1,3-diazinan-1-yl]butanedinitrile

C21H30N10 — CID 154926894

IUPAC2-[5-cyano-3-(cyanomethyl)-1,3-diazinan-1-yl]-3-[3-(cyanomethyl)-5-(diethylamino)-1,3-diazinan-1-yl]butanedinitrile
SMILESCCN(CC)C1CN(CC#N)CN(C(C#N)C(C#N)N2CC(C#N)CN(CC#N)C2)C1
InChIInChI=1S/C21H30N10/c1-3-29(4-2)19-14-28(8-6-23)17-31(15-19)21(11-26)20(10-25)30-13-18(9-24)12-27(16-30)7-5-22/h18-21H,3-4,7-8,12-17H2,1-2H3
InChIKeyXNITYRIJENIVIM-UHFFFAOYSA-N
MW422.54 g/mol
LogP-0.18
Rot. Bonds8

About 2-[5-cyano-3-(cyanomethyl)-1,3-diazinan-1-yl]-3-[3-(cyanomethyl)-5-(diethylamino)-1,3-diazinan-1-yl]butanedinitrile

2-[5-cyano-3-(cyanomethyl)-1,3-diazinan-1-yl]-3-[3-(cyanomethyl)-5-(diethylamino)-1,3-diazinan-1-yl]butanedinitrile (PubChem CID 154926894) has the molecular formula C21H30N10 and a molecular weight of 422.54 g/mol. Its IUPAC name is 2-[5-cyano-3-(cyanomethyl)-1,3-diazinan-1-yl]-3-[3-(cyanomethyl)-5-(diethylamino)-1,3-diazinan-1-yl]butanedinitrile.

Molecular Properties

Compound Name2-[5-cyano-3-(cyanomethyl)-1,3-diazinan-1-yl]-3-[3-(cyanomethyl)-5-(diethylamino)-1,3-diazinan-1-yl]butanedinitrile
PubChem CID154926894
Molecular FormulaC21H30N10
Molecular Weight422.54 g/mol
Exact Mass422.27
IUPAC Name2-[5-cyano-3-(cyanomethyl)-1,3-diazinan-1-yl]-3-[3-(cyanomethyl)-5-(diethylamino)-1,3-diazinan-1-yl]butanedinitrile
SMILESCCN(CC)C1CN(CC#N)CN(C(C#N)C(C#N)N2CC(C#N)CN(CC#N)C2)C1
InChIInChI=1S/C21H30N10/c1-3-29(4-2)19-14-28(8-6-23)17-31(15-19)21(11-26)20(10-25)30-13-18(9-24)12-27(16-30)7-5-22/h18-21H,3-4,7-8,12-17H2,1-2H3
InChIKeyXNITYRIJENIVIM-UHFFFAOYSA-N
XLogP-0.18
TPSA135.15 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-(cyanomethyl)-1,3-diazinane-5-carbonitrile
CID 163917251
1,3-di(propan-2-yl)-1,3-diazinane-5-carbonitrile
CID 13099566
3-(diethylamino)cyclopentane-1-carbonitrile
CID 66607026
4-[3-(diethylamino)pyrrolidin-1-yl]-2-(propan-2-ylamino)butanenitrile
CID 63165673
2-(cyclopropylamino)-4-[3-(diethylamino)pyrrolidin-1-yl]butanenitrile
CID 63165674
1-(aminomethyl)-N,N-diethyl-3-(methylaminomethyl)-1,3-diazinan-5-amine
CID 155258247
(3S)-N-[1-(cyanomethyl)piperidin-4-yl]-3-(diethylamino)pyrrolidine-1-carboxamide
CID 97219036
2-amino-2-cyclopropyl-3-[3-(diethylamino)pyrrolidin-1-yl]propanenitrile
CID 63906026
3-amino-2-[3-(diethylamino)pyrrolidin-1-yl]-4-methylpentan-1-ol
CID 114357224
[1,3-bis(dicyanomethyl)-1,3-diazinan-5-yl]-cyanocyanamide
CID 146205407
1-(2-bromoethyl)azetidine-3-carbonitrile
CID 118627668
1-[1-(tert-butylamino)-3-methylbutan-2-yl]-N,N-diethylpyrrolidin-3-amine
CID 63166974

Frequently Asked Questions

What is the IUPAC name of 2-[5-cyano-3-(cyanomethyl)-1,3-diazinan-1-yl]-3-[3-(cyanomethyl)-5-(diethylamino)-1,3-diazinan-1-yl]butanedinitrile?
The IUPAC name of 2-[5-cyano-3-(cyanomethyl)-1,3-diazinan-1-yl]-3-[3-(cyanomethyl)-5-(diethylamino)-1,3-diazinan-1-yl]butanedinitrile (CID 154926894) is 2-[5-cyano-3-(cyanomethyl)-1,3-diazinan-1-yl]-3-[3-(cyanomethyl)-5-(diethylamino)-1,3-diazinan-1-yl]butanedinitrile.
What is the SMILES notation for 2-[5-cyano-3-(cyanomethyl)-1,3-diazinan-1-yl]-3-[3-(cyanomethyl)-5-(diethylamino)-1,3-diazinan-1-yl]butanedinitrile?
The canonical SMILES for 2-[5-cyano-3-(cyanomethyl)-1,3-diazinan-1-yl]-3-[3-(cyanomethyl)-5-(diethylamino)-1,3-diazinan-1-yl]butanedinitrile is CCN(CC)C1CN(CC#N)CN(C(C#N)C(C#N)N2CC(C#N)CN(CC#N)C2)C1.
What is the InChIKey of 2-[5-cyano-3-(cyanomethyl)-1,3-diazinan-1-yl]-3-[3-(cyanomethyl)-5-(diethylamino)-1,3-diazinan-1-yl]butanedinitrile?
The InChIKey is XNITYRIJENIVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N10/c1-3-29(4-2)19-14-28(8-6-23)17-31(15-19)21(11-26)20(10-25)30-13-18(9-24)12-27(16-30)7-5-22/h18-21H,3-4,7-8,12-17H2,1-2H3.
What are the key properties of 2-[5-cyano-3-(cyanomethyl)-1,3-diazinan-1-yl]-3-[3-(cyanomethyl)-5-(diethylamino)-1,3-diazinan-1-yl]butanedinitrile?
2-[5-cyano-3-(cyanomethyl)-1,3-diazinan-1-yl]-3-[3-(cyanomethyl)-5-(diethylamino)-1,3-diazinan-1-yl]butanedinitrile has a molecular weight of 422.54 g/mol, XLogP of -0.18, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyano-3-(cyanomethyl)-1,3-diazinan-1-yl]-3-[3-(cyanomethyl)-5-(diethylamino)-1,3-diazinan-1-yl]butanedinitrile is sourced from PubChem (CID 154926894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).