2-amino-1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]imidazole-4,5-dicarbonitrile

C14H18N6O — CID 40720279

IUPAC2-amino-1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]imidazole-4,5-dicarbonitrile
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)Cn2c(N)nc(C#N)c2C#N)C1
InChIInChI=1S/C14H18N6O/c1-9-3-10(2)7-19(6-9)13(21)8-20-12(5-16)11(4-15)18-14(20)17/h9-10H,3,6-8H2,1-2H3,(H2,17,18)/t9-,10-/m1/s1
InChIKeyRCMLGTGRUFTYHV-NXEZZACHSA-N
MW286.34 g/mol
LogP0.71
Rot. Bonds2

About 2-amino-1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]imidazole-4,5-dicarbonitrile

2-amino-1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]imidazole-4,5-dicarbonitrile (PubChem CID 40720279) has the molecular formula C14H18N6O and a molecular weight of 286.34 g/mol. Its IUPAC name is 2-amino-1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]imidazole-4,5-dicarbonitrile
PubChem CID40720279
Molecular FormulaC14H18N6O
Molecular Weight286.34 g/mol
Exact Mass286.15
IUPAC Name2-amino-1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]imidazole-4,5-dicarbonitrile
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)Cn2c(N)nc(C#N)c2C#N)C1
InChIInChI=1S/C14H18N6O/c1-9-3-10(2)7-19(6-9)13(21)8-20-12(5-16)11(4-15)18-14(20)17/h9-10H,3,6-8H2,1-2H3,(H2,17,18)/t9-,10-/m1/s1
InChIKeyRCMLGTGRUFTYHV-NXEZZACHSA-N
XLogP0.71
TPSA111.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]imidazole-4,5-dicarbonitrile?
The IUPAC name of 2-amino-1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]imidazole-4,5-dicarbonitrile (CID 40720279) is 2-amino-1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 2-amino-1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]imidazole-4,5-dicarbonitrile?
The canonical SMILES for 2-amino-1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]imidazole-4,5-dicarbonitrile is C[C@@H]1C[C@@H](C)CN(C(=O)Cn2c(N)nc(C#N)c2C#N)C1.
What is the InChIKey of 2-amino-1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]imidazole-4,5-dicarbonitrile?
The InChIKey is RCMLGTGRUFTYHV-NXEZZACHSA-N. The full InChI is InChI=1S/C14H18N6O/c1-9-3-10(2)7-19(6-9)13(21)8-20-12(5-16)11(4-15)18-14(20)17/h9-10H,3,6-8H2,1-2H3,(H2,17,18)/t9-,10-/m1/s1.
What are the key properties of 2-amino-1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]imidazole-4,5-dicarbonitrile?
2-amino-1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]imidazole-4,5-dicarbonitrile has a molecular weight of 286.34 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 40720279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).