2-benzyl-3-(1H-imidazol-2-yl)-3-oxo-2-(2-oxopiperazin-1-yl)propanenitrile

C17H17N5O2 — CID 18419974

IUPAC2-benzyl-3-(1H-imidazol-2-yl)-3-oxo-2-(2-oxopiperazin-1-yl)propanenitrile
SMILESN#CC(Cc1ccccc1)(C(=O)c1ncc[nH]1)N1CCNCC1=O
InChIInChI=1S/C17H17N5O2/c18-12-17(10-13-4-2-1-3-5-13,15(24)16-20-6-7-21-16)22-9-8-19-11-14(22)23/h1-7,19H,8-11H2,(H,20,21)
InChIKeyPNMMVKNWCNNCSI-UHFFFAOYSA-N
MW323.36 g/mol
LogP0.53
Rot. Bonds5

About 2-benzyl-3-(1H-imidazol-2-yl)-3-oxo-2-(2-oxopiperazin-1-yl)propanenitrile

2-benzyl-3-(1H-imidazol-2-yl)-3-oxo-2-(2-oxopiperazin-1-yl)propanenitrile (PubChem CID 18419974) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is 2-benzyl-3-(1H-imidazol-2-yl)-3-oxo-2-(2-oxopiperazin-1-yl)propanenitrile.

Molecular Properties

Compound Name2-benzyl-3-(1H-imidazol-2-yl)-3-oxo-2-(2-oxopiperazin-1-yl)propanenitrile
PubChem CID18419974
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC Name2-benzyl-3-(1H-imidazol-2-yl)-3-oxo-2-(2-oxopiperazin-1-yl)propanenitrile
SMILESN#CC(Cc1ccccc1)(C(=O)c1ncc[nH]1)N1CCNCC1=O
InChIInChI=1S/C17H17N5O2/c18-12-17(10-13-4-2-1-3-5-13,15(24)16-20-6-7-21-16)22-9-8-19-11-14(22)23/h1-7,19H,8-11H2,(H,20,21)
InChIKeyPNMMVKNWCNNCSI-UHFFFAOYSA-N
XLogP0.53
TPSA101.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(1H-imidazol-2-yl)-3-oxo-2-(2-oxopiperazin-1-yl)propanenitrile?
The IUPAC name of 2-benzyl-3-(1H-imidazol-2-yl)-3-oxo-2-(2-oxopiperazin-1-yl)propanenitrile (CID 18419974) is 2-benzyl-3-(1H-imidazol-2-yl)-3-oxo-2-(2-oxopiperazin-1-yl)propanenitrile.
What is the SMILES notation for 2-benzyl-3-(1H-imidazol-2-yl)-3-oxo-2-(2-oxopiperazin-1-yl)propanenitrile?
The canonical SMILES for 2-benzyl-3-(1H-imidazol-2-yl)-3-oxo-2-(2-oxopiperazin-1-yl)propanenitrile is N#CC(Cc1ccccc1)(C(=O)c1ncc[nH]1)N1CCNCC1=O.
What is the InChIKey of 2-benzyl-3-(1H-imidazol-2-yl)-3-oxo-2-(2-oxopiperazin-1-yl)propanenitrile?
The InChIKey is PNMMVKNWCNNCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2/c18-12-17(10-13-4-2-1-3-5-13,15(24)16-20-6-7-21-16)22-9-8-19-11-14(22)23/h1-7,19H,8-11H2,(H,20,21).
What are the key properties of 2-benzyl-3-(1H-imidazol-2-yl)-3-oxo-2-(2-oxopiperazin-1-yl)propanenitrile?
2-benzyl-3-(1H-imidazol-2-yl)-3-oxo-2-(2-oxopiperazin-1-yl)propanenitrile has a molecular weight of 323.36 g/mol, XLogP of 0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(1H-imidazol-2-yl)-3-oxo-2-(2-oxopiperazin-1-yl)propanenitrile is sourced from PubChem (CID 18419974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).