(E)-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide

C20H20N6O3 — CID 121109943

IUPAC(E)-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESN#Cc1nccnc1N1CCC(CNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H20N6O3/c21-13-18-20(23-10-9-22-18)25-11-7-16(8-12-25)14-24-19(27)6-3-15-1-4-17(5-2-15)26(28)29/h1-6,9-10,16H,7-8,11-12,14H2,(H,24,27)/b6-3+
InChIKeyTUKGKVMSAYMBQI-ZZXKWVIFSA-N
MW392.42 g/mol
LogP2.30
Rot. Bonds6

About (E)-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide

(E)-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 121109943) has the molecular formula C20H20N6O3 and a molecular weight of 392.42 g/mol. Its IUPAC name is (E)-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID121109943
Molecular FormulaC20H20N6O3
Molecular Weight392.42 g/mol
Exact Mass392.16
IUPAC Name(E)-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESN#Cc1nccnc1N1CCC(CNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H20N6O3/c21-13-18-20(23-10-9-22-18)25-11-7-16(8-12-25)14-24-19(27)6-3-15-1-4-17(5-2-15)26(28)29/h1-6,9-10,16H,7-8,11-12,14H2,(H,24,27)/b6-3+
InChIKeyTUKGKVMSAYMBQI-ZZXKWVIFSA-N
XLogP2.30
TPSA125.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-2-methyl-3-nitrobenzamide
CID 121109921
N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]cyclohexanecarboxamide
CID 121109858
(E)-N-[[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 42775236
N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-3-(4-methylsulfonylphenyl)propanamide
CID 121109995
3,5-dichloro-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]benzamide
CID 121109940
N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-3,4-dimethylbenzamide
CID 121109874
N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-N'-[(4-methoxyphenyl)methyl]oxamide
CID 121110119
3-bromo-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]benzamide
CID 121109949
N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 4204093
N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-2-phenylbutanamide
CID 121109894
3-phenyl-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]prop-2-enamide
CID 71960811
N-[[(1S,5S,6R,7R)-3-(3-cyanopyrazin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide
CID 171325895

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide (CID 121109943) is (E)-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide is N#Cc1nccnc1N1CCC(CNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of (E)-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is TUKGKVMSAYMBQI-ZZXKWVIFSA-N. The full InChI is InChI=1S/C20H20N6O3/c21-13-18-20(23-10-9-22-18)25-11-7-16(8-12-25)14-24-19(27)6-3-15-1-4-17(5-2-15)26(28)29/h1-6,9-10,16H,7-8,11-12,14H2,(H,24,27)/b6-3+.
What are the key properties of (E)-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 392.42 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 121109943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).