(E)-N-[4-(6-methoxypyrazin-2-yl)oxycyclohexyl]-3-(4-nitrophenyl)prop-2-enamide

C20H22N4O5 — CID 117054686

IUPAC(E)-N-[4-(6-methoxypyrazin-2-yl)oxycyclohexyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCOc1cncc(OC2CCC(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)CC2)n1
InChIInChI=1S/C20H22N4O5/c1-28-19-12-21-13-20(23-19)29-17-9-5-15(6-10-17)22-18(25)11-4-14-2-7-16(8-3-14)24(26)27/h2-4,7-8,11-13,15,17H,5-6,9-10H2,1H3,(H,22,25)/b11-4+
InChIKeyJLCXUVKHRJPRJZ-NYYWCZLTSA-N
MW398.42 g/mol
LogP2.91
Rot. Bonds7

About (E)-N-[4-(6-methoxypyrazin-2-yl)oxycyclohexyl]-3-(4-nitrophenyl)prop-2-enamide

(E)-N-[4-(6-methoxypyrazin-2-yl)oxycyclohexyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 117054686) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is (E)-N-[4-(6-methoxypyrazin-2-yl)oxycyclohexyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(6-methoxypyrazin-2-yl)oxycyclohexyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID117054686
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC Name(E)-N-[4-(6-methoxypyrazin-2-yl)oxycyclohexyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCOc1cncc(OC2CCC(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)CC2)n1
InChIInChI=1S/C20H22N4O5/c1-28-19-12-21-13-20(23-19)29-17-9-5-15(6-10-17)22-18(25)11-4-14-2-7-16(8-3-14)24(26)27/h2-4,7-8,11-13,15,17H,5-6,9-10H2,1H3,(H,22,25)/b11-4+
InChIKeyJLCXUVKHRJPRJZ-NYYWCZLTSA-N
XLogP2.91
TPSA116.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.91
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(6-methoxypyrazin-2-yl)oxycyclohexyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(6-methoxypyrazin-2-yl)oxycyclohexyl]-3-(4-nitrophenyl)prop-2-enamide (CID 117054686) is (E)-N-[4-(6-methoxypyrazin-2-yl)oxycyclohexyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(6-methoxypyrazin-2-yl)oxycyclohexyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(6-methoxypyrazin-2-yl)oxycyclohexyl]-3-(4-nitrophenyl)prop-2-enamide is COc1cncc(OC2CCC(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)CC2)n1.
What is the InChIKey of (E)-N-[4-(6-methoxypyrazin-2-yl)oxycyclohexyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is JLCXUVKHRJPRJZ-NYYWCZLTSA-N. The full InChI is InChI=1S/C20H22N4O5/c1-28-19-12-21-13-20(23-19)29-17-9-5-15(6-10-17)22-18(25)11-4-14-2-7-16(8-3-14)24(26)27/h2-4,7-8,11-13,15,17H,5-6,9-10H2,1H3,(H,22,25)/b11-4+.
What are the key properties of (E)-N-[4-(6-methoxypyrazin-2-yl)oxycyclohexyl]-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-[4-(6-methoxypyrazin-2-yl)oxycyclohexyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 398.42 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(6-methoxypyrazin-2-yl)oxycyclohexyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 117054686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).