(E)-2-cyano-N'-[(4-methoxy-2-methylbutan-2-yl)oxymethyl]-N'-methyl-3-(6-piperidin-1-ylnaphthalen-2-yl)but-2-enehydrazide

C28H38N4O3 — CID 166868811

IUPAC(E)-2-cyano-N'-[(4-methoxy-2-methylbutan-2-yl)oxymethyl]-N'-methyl-3-(6-piperidin-1-ylnaphthalen-2-yl)but-2-enehydrazide
SMILESCOCCC(C)(C)OCN(C)NC(=O)/C(C#N)=C(\C)c1ccc2cc(N3CCCCC3)ccc2c1
InChIInChI=1S/C28H38N4O3/c1-21(26(19-29)27(33)30-31(4)20-35-28(2,3)13-16-34-5)22-9-10-24-18-25(12-11-23(24)17-22)32-14-7-6-8-15-32/h9-12,17-18H,6-8,13-16,20H2,1-5H3,(H,30,33)/b26-21+
InChIKeyPNYQORVMXYMPPM-YYADALCUSA-N
MW478.64 g/mol
LogP4.88
Rot. Bonds10

About (E)-2-cyano-N'-[(4-methoxy-2-methylbutan-2-yl)oxymethyl]-N'-methyl-3-(6-piperidin-1-ylnaphthalen-2-yl)but-2-enehydrazide

(E)-2-cyano-N'-[(4-methoxy-2-methylbutan-2-yl)oxymethyl]-N'-methyl-3-(6-piperidin-1-ylnaphthalen-2-yl)but-2-enehydrazide (PubChem CID 166868811) has the molecular formula C28H38N4O3 and a molecular weight of 478.64 g/mol. Its IUPAC name is (E)-2-cyano-N'-[(4-methoxy-2-methylbutan-2-yl)oxymethyl]-N'-methyl-3-(6-piperidin-1-ylnaphthalen-2-yl)but-2-enehydrazide.

Molecular Properties

Compound Name(E)-2-cyano-N'-[(4-methoxy-2-methylbutan-2-yl)oxymethyl]-N'-methyl-3-(6-piperidin-1-ylnaphthalen-2-yl)but-2-enehydrazide
PubChem CID166868811
Molecular FormulaC28H38N4O3
Molecular Weight478.64 g/mol
Exact Mass478.29
IUPAC Name(E)-2-cyano-N'-[(4-methoxy-2-methylbutan-2-yl)oxymethyl]-N'-methyl-3-(6-piperidin-1-ylnaphthalen-2-yl)but-2-enehydrazide
SMILESCOCCC(C)(C)OCN(C)NC(=O)/C(C#N)=C(\C)c1ccc2cc(N3CCCCC3)ccc2c1
InChIInChI=1S/C28H38N4O3/c1-21(26(19-29)27(33)30-31(4)20-35-28(2,3)13-16-34-5)22-9-10-24-18-25(12-11-23(24)17-22)32-14-7-6-8-15-32/h9-12,17-18H,6-8,13-16,20H2,1-5H3,(H,30,33)/b26-21+
InChIKeyPNYQORVMXYMPPM-YYADALCUSA-N
XLogP4.88
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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)-2-cyano-N'-[(4-methoxy-2-methylbutan-2-yl)oxymethyl]-N'-methyl-3-(6-piperidin-1-ylnaphthalen-2-yl)but-2-enehydrazide?
The IUPAC name of (E)-2-cyano-N'-[(4-methoxy-2-methylbutan-2-yl)oxymethyl]-N'-methyl-3-(6-piperidin-1-ylnaphthalen-2-yl)but-2-enehydrazide (CID 166868811) is (E)-2-cyano-N'-[(4-methoxy-2-methylbutan-2-yl)oxymethyl]-N'-methyl-3-(6-piperidin-1-ylnaphthalen-2-yl)but-2-enehydrazide.
What is the SMILES notation for (E)-2-cyano-N'-[(4-methoxy-2-methylbutan-2-yl)oxymethyl]-N'-methyl-3-(6-piperidin-1-ylnaphthalen-2-yl)but-2-enehydrazide?
The canonical SMILES for (E)-2-cyano-N'-[(4-methoxy-2-methylbutan-2-yl)oxymethyl]-N'-methyl-3-(6-piperidin-1-ylnaphthalen-2-yl)but-2-enehydrazide is COCCC(C)(C)OCN(C)NC(=O)/C(C#N)=C(\C)c1ccc2cc(N3CCCCC3)ccc2c1.
What is the InChIKey of (E)-2-cyano-N'-[(4-methoxy-2-methylbutan-2-yl)oxymethyl]-N'-methyl-3-(6-piperidin-1-ylnaphthalen-2-yl)but-2-enehydrazide?
The InChIKey is PNYQORVMXYMPPM-YYADALCUSA-N. The full InChI is InChI=1S/C28H38N4O3/c1-21(26(19-29)27(33)30-31(4)20-35-28(2,3)13-16-34-5)22-9-10-24-18-25(12-11-23(24)17-22)32-14-7-6-8-15-32/h9-12,17-18H,6-8,13-16,20H2,1-5H3,(H,30,33)/b26-21+.
What are the key properties of (E)-2-cyano-N'-[(4-methoxy-2-methylbutan-2-yl)oxymethyl]-N'-methyl-3-(6-piperidin-1-ylnaphthalen-2-yl)but-2-enehydrazide?
(E)-2-cyano-N'-[(4-methoxy-2-methylbutan-2-yl)oxymethyl]-N'-methyl-3-(6-piperidin-1-ylnaphthalen-2-yl)but-2-enehydrazide has a molecular weight of 478.64 g/mol, XLogP of 4.88, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N'-[(4-methoxy-2-methylbutan-2-yl)oxymethyl]-N'-methyl-3-(6-piperidin-1-ylnaphthalen-2-yl)but-2-enehydrazide is sourced from PubChem (CID 166868811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).