sodium;(E)-(5-ethyl-2-imino-4H-pyridin-4-id-3-ylidene)-(4-phenoxyphenyl)methanamine;1-piperidin-1-ylprop-2-en-1-one

C28H31N4NaO2 — CID 153359229

IUPACsodium;(E)-(5-ethyl-2-imino-4H-pyridin-4-id-3-ylidene)-(4-phenoxyphenyl)methanamine;1-piperidin-1-ylprop-2-en-1-one
SMILESC=CC(=O)N1CCCCC1.[H]/N=C1\N=CC(CC)=[C-]\C1=C(/N)c1ccc(Oc2ccccc2)cc1.[Na+]
InChIInChI=1S/C20H18N3O.C8H13NO.Na/c1-2-14-12-18(20(22)23-13-14)19(21)15-8-10-17(11-9-15)24-16-6-4-3-5-7-16;1-2-8(10)9-6-4-3-5-7-9;/h3-11,13,22H,2,21H2,1H3;2H,1,3-7H2;/q-1;;+1/b19-18+,22-20-;;
InChIKeyALMRWIMCUJQADZ-HLNPOFRDSA-N
MW478.57 g/mol
LogP2.54
Rot. Bonds5

About sodium;(E)-(5-ethyl-2-imino-4H-pyridin-4-id-3-ylidene)-(4-phenoxyphenyl)methanamine;1-piperidin-1-ylprop-2-en-1-one

sodium;(E)-(5-ethyl-2-imino-4H-pyridin-4-id-3-ylidene)-(4-phenoxyphenyl)methanamine;1-piperidin-1-ylprop-2-en-1-one (PubChem CID 153359229) has the molecular formula C28H31N4NaO2 and a molecular weight of 478.57 g/mol. Its IUPAC name is sodium;(E)-(5-ethyl-2-imino-4H-pyridin-4-id-3-ylidene)-(4-phenoxyphenyl)methanamine;1-piperidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Namesodium;(E)-(5-ethyl-2-imino-4H-pyridin-4-id-3-ylidene)-(4-phenoxyphenyl)methanamine;1-piperidin-1-ylprop-2-en-1-one
PubChem CID153359229
Molecular FormulaC28H31N4NaO2
Molecular Weight478.57 g/mol
Exact Mass478.23
IUPAC Namesodium;(E)-(5-ethyl-2-imino-4H-pyridin-4-id-3-ylidene)-(4-phenoxyphenyl)methanamine;1-piperidin-1-ylprop-2-en-1-one
SMILESC=CC(=O)N1CCCCC1.[H]/N=C1\N=CC(CC)=[C-]\C1=C(/N)c1ccc(Oc2ccccc2)cc1.[Na+]
InChIInChI=1S/C20H18N3O.C8H13NO.Na/c1-2-14-12-18(20(22)23-13-14)19(21)15-8-10-17(11-9-15)24-16-6-4-3-5-7-16;1-2-8(10)9-6-4-3-5-7-9;/h3-11,13,22H,2,21H2,1H3;2H,1,3-7H2;/q-1;;+1/b19-18+,22-20-;;
InChIKeyALMRWIMCUJQADZ-HLNPOFRDSA-N
XLogP2.54
TPSA91.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;(E)-(5-ethyl-2-imino-4H-pyridin-4-id-3-ylidene)-(4-phenoxyphenyl)methanamine;1-piperidin-1-ylprop-2-en-1-one?
The IUPAC name of sodium;(E)-(5-ethyl-2-imino-4H-pyridin-4-id-3-ylidene)-(4-phenoxyphenyl)methanamine;1-piperidin-1-ylprop-2-en-1-one (CID 153359229) is sodium;(E)-(5-ethyl-2-imino-4H-pyridin-4-id-3-ylidene)-(4-phenoxyphenyl)methanamine;1-piperidin-1-ylprop-2-en-1-one.
What is the SMILES notation for sodium;(E)-(5-ethyl-2-imino-4H-pyridin-4-id-3-ylidene)-(4-phenoxyphenyl)methanamine;1-piperidin-1-ylprop-2-en-1-one?
The canonical SMILES for sodium;(E)-(5-ethyl-2-imino-4H-pyridin-4-id-3-ylidene)-(4-phenoxyphenyl)methanamine;1-piperidin-1-ylprop-2-en-1-one is C=CC(=O)N1CCCCC1.[H]/N=C1\N=CC(CC)=[C-]\C1=C(/N)c1ccc(Oc2ccccc2)cc1.[Na+].
What is the InChIKey of sodium;(E)-(5-ethyl-2-imino-4H-pyridin-4-id-3-ylidene)-(4-phenoxyphenyl)methanamine;1-piperidin-1-ylprop-2-en-1-one?
The InChIKey is ALMRWIMCUJQADZ-HLNPOFRDSA-N. The full InChI is InChI=1S/C20H18N3O.C8H13NO.Na/c1-2-14-12-18(20(22)23-13-14)19(21)15-8-10-17(11-9-15)24-16-6-4-3-5-7-16;1-2-8(10)9-6-4-3-5-7-9;/h3-11,13,22H,2,21H2,1H3;2H,1,3-7H2;/q-1;;+1/b19-18+,22-20-;;.
What are the key properties of sodium;(E)-(5-ethyl-2-imino-4H-pyridin-4-id-3-ylidene)-(4-phenoxyphenyl)methanamine;1-piperidin-1-ylprop-2-en-1-one?
sodium;(E)-(5-ethyl-2-imino-4H-pyridin-4-id-3-ylidene)-(4-phenoxyphenyl)methanamine;1-piperidin-1-ylprop-2-en-1-one has a molecular weight of 478.57 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(E)-(5-ethyl-2-imino-4H-pyridin-4-id-3-ylidene)-(4-phenoxyphenyl)methanamine;1-piperidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 153359229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).