2-(3-aminopiperidin-1-yl)-1-[(2-cyanophenyl)methyl]-4-N,5-N-dimethylimidazole-4,5-dicarboxamide

C20H25N7O2 — CID 23646518

IUPAC2-(3-aminopiperidin-1-yl)-1-[(2-cyanophenyl)methyl]-4-N,5-N-dimethylimidazole-4,5-dicarboxamide
SMILESCNC(=O)c1nc(N2CCCC(N)C2)n(Cc2ccccc2C#N)c1C(=O)NC
InChIInChI=1S/C20H25N7O2/c1-23-18(28)16-17(19(29)24-2)27(11-14-7-4-3-6-13(14)10-21)20(25-16)26-9-5-8-15(22)12-26/h3-4,6-7,15H,5,8-9,11-12,22H2,1-2H3,(H,23,28)(H,24,29)
InChIKeyLHRRHKGNJMJPKU-UHFFFAOYSA-N
MW395.47 g/mol
LogP0.45
Rot. Bonds5

About 2-(3-aminopiperidin-1-yl)-1-[(2-cyanophenyl)methyl]-4-N,5-N-dimethylimidazole-4,5-dicarboxamide

2-(3-aminopiperidin-1-yl)-1-[(2-cyanophenyl)methyl]-4-N,5-N-dimethylimidazole-4,5-dicarboxamide (PubChem CID 23646518) has the molecular formula C20H25N7O2 and a molecular weight of 395.47 g/mol. Its IUPAC name is 2-(3-aminopiperidin-1-yl)-1-[(2-cyanophenyl)methyl]-4-N,5-N-dimethylimidazole-4,5-dicarboxamide.

Molecular Properties

Compound Name2-(3-aminopiperidin-1-yl)-1-[(2-cyanophenyl)methyl]-4-N,5-N-dimethylimidazole-4,5-dicarboxamide
PubChem CID23646518
Molecular FormulaC20H25N7O2
Molecular Weight395.47 g/mol
Exact Mass395.21
IUPAC Name2-(3-aminopiperidin-1-yl)-1-[(2-cyanophenyl)methyl]-4-N,5-N-dimethylimidazole-4,5-dicarboxamide
SMILESCNC(=O)c1nc(N2CCCC(N)C2)n(Cc2ccccc2C#N)c1C(=O)NC
InChIInChI=1S/C20H25N7O2/c1-23-18(28)16-17(19(29)24-2)27(11-14-7-4-3-6-13(14)10-21)20(25-16)26-9-5-8-15(22)12-26/h3-4,6-7,15H,5,8-9,11-12,22H2,1-2H3,(H,23,28)(H,24,29)
InChIKeyLHRRHKGNJMJPKU-UHFFFAOYSA-N
XLogP0.45
TPSA129.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopiperidin-1-yl)-1-[(2-cyanophenyl)methyl]-4-N,5-N-dimethylimidazole-4,5-dicarboxamide?
The IUPAC name of 2-(3-aminopiperidin-1-yl)-1-[(2-cyanophenyl)methyl]-4-N,5-N-dimethylimidazole-4,5-dicarboxamide (CID 23646518) is 2-(3-aminopiperidin-1-yl)-1-[(2-cyanophenyl)methyl]-4-N,5-N-dimethylimidazole-4,5-dicarboxamide.
What is the SMILES notation for 2-(3-aminopiperidin-1-yl)-1-[(2-cyanophenyl)methyl]-4-N,5-N-dimethylimidazole-4,5-dicarboxamide?
The canonical SMILES for 2-(3-aminopiperidin-1-yl)-1-[(2-cyanophenyl)methyl]-4-N,5-N-dimethylimidazole-4,5-dicarboxamide is CNC(=O)c1nc(N2CCCC(N)C2)n(Cc2ccccc2C#N)c1C(=O)NC.
What is the InChIKey of 2-(3-aminopiperidin-1-yl)-1-[(2-cyanophenyl)methyl]-4-N,5-N-dimethylimidazole-4,5-dicarboxamide?
The InChIKey is LHRRHKGNJMJPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O2/c1-23-18(28)16-17(19(29)24-2)27(11-14-7-4-3-6-13(14)10-21)20(25-16)26-9-5-8-15(22)12-26/h3-4,6-7,15H,5,8-9,11-12,22H2,1-2H3,(H,23,28)(H,24,29).
What are the key properties of 2-(3-aminopiperidin-1-yl)-1-[(2-cyanophenyl)methyl]-4-N,5-N-dimethylimidazole-4,5-dicarboxamide?
2-(3-aminopiperidin-1-yl)-1-[(2-cyanophenyl)methyl]-4-N,5-N-dimethylimidazole-4,5-dicarboxamide has a molecular weight of 395.47 g/mol, XLogP of 0.45, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopiperidin-1-yl)-1-[(2-cyanophenyl)methyl]-4-N,5-N-dimethylimidazole-4,5-dicarboxamide is sourced from PubChem (CID 23646518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).