N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-2-methyl-3-nitrobenzamide

C19H20N6O3 — CID 121109921

IUPACN-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)NCC2CCN(c3nccnc3C#N)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H20N6O3/c1-13-15(3-2-4-17(13)25(27)28)19(26)23-12-14-5-9-24(10-6-14)18-16(11-20)21-7-8-22-18/h2-4,7-8,14H,5-6,9-10,12H2,1H3,(H,23,26)
InChIKeySTFVSCUKIRMDLI-UHFFFAOYSA-N
MW380.41 g/mol
LogP2.21
Rot. Bonds5

About N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-2-methyl-3-nitrobenzamide

N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-2-methyl-3-nitrobenzamide (PubChem CID 121109921) has the molecular formula C19H20N6O3 and a molecular weight of 380.41 g/mol. Its IUPAC name is N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-2-methyl-3-nitrobenzamide
PubChem CID121109921
Molecular FormulaC19H20N6O3
Molecular Weight380.41 g/mol
Exact Mass380.16
IUPAC NameN-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)NCC2CCN(c3nccnc3C#N)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H20N6O3/c1-13-15(3-2-4-17(13)25(27)28)19(26)23-12-14-5-9-24(10-6-14)18-16(11-20)21-7-8-22-18/h2-4,7-8,14H,5-6,9-10,12H2,1H3,(H,23,26)
InChIKeySTFVSCUKIRMDLI-UHFFFAOYSA-N
XLogP2.21
TPSA125.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-2-methyl-3-nitrobenzamide (CID 121109921) is N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-2-methyl-3-nitrobenzamide is Cc1c(C(=O)NCC2CCN(c3nccnc3C#N)CC2)cccc1[N+](=O)[O-].
What is the InChIKey of N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-2-methyl-3-nitrobenzamide?
The InChIKey is STFVSCUKIRMDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O3/c1-13-15(3-2-4-17(13)25(27)28)19(26)23-12-14-5-9-24(10-6-14)18-16(11-20)21-7-8-22-18/h2-4,7-8,14H,5-6,9-10,12H2,1H3,(H,23,26).
What are the key properties of N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-2-methyl-3-nitrobenzamide?
N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-2-methyl-3-nitrobenzamide has a molecular weight of 380.41 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 121109921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).