ethane;N-[[6-[[(4Z)-4-[(ethylideneamino)methylidene]-3H-phthalazin-1-yl]oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine

C28H33N5O — CID 143044046

IUPACethane;N-[[6-[[(4Z)-4-[(ethylideneamino)methylidene]-3H-phthalazin-1-yl]oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine
SMILESC/C=N/C=C1\NN=C(OCc2cccc(CNCCc3ccccc3)n2)c2ccccc21.CC
InChIInChI=1S/C26H27N5O.C2H6/c1-2-27-18-25-23-13-6-7-14-24(23)26(31-30-25)32-19-22-12-8-11-21(29-22)17-28-16-15-20-9-4-3-5-10-20;1-2/h2-14,18,28,30H,15-17,19H2,1H3;1-2H3/b25-18-,27-2+;
InChIKeyOQAVWSAGBRECQN-FRETTZPLSA-N
MW455.61 g/mol
LogP5.31
Rot. Bonds8

About ethane;N-[[6-[[(4Z)-4-[(ethylideneamino)methylidene]-3H-phthalazin-1-yl]oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine

ethane;N-[[6-[[(4Z)-4-[(ethylideneamino)methylidene]-3H-phthalazin-1-yl]oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine (PubChem CID 143044046) has the molecular formula C28H33N5O and a molecular weight of 455.61 g/mol. Its IUPAC name is ethane;N-[[6-[[(4Z)-4-[(ethylideneamino)methylidene]-3H-phthalazin-1-yl]oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine.

Molecular Properties

Compound Nameethane;N-[[6-[[(4Z)-4-[(ethylideneamino)methylidene]-3H-phthalazin-1-yl]oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine
PubChem CID143044046
Molecular FormulaC28H33N5O
Molecular Weight455.61 g/mol
Exact Mass455.27
IUPAC Nameethane;N-[[6-[[(4Z)-4-[(ethylideneamino)methylidene]-3H-phthalazin-1-yl]oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine
SMILESC/C=N/C=C1\NN=C(OCc2cccc(CNCCc3ccccc3)n2)c2ccccc21.CC
InChIInChI=1S/C26H27N5O.C2H6/c1-2-27-18-25-23-13-6-7-14-24(23)26(31-30-25)32-19-22-12-8-11-21(29-22)17-28-16-15-20-9-4-3-5-10-20;1-2/h2-14,18,28,30H,15-17,19H2,1H3;1-2H3/b25-18-,27-2+;
InChIKeyOQAVWSAGBRECQN-FRETTZPLSA-N
XLogP5.31
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.61
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;N-[[6-[[(4Z)-4-[(ethylideneamino)methylidene]-3H-phthalazin-1-yl]oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine?
The IUPAC name of ethane;N-[[6-[[(4Z)-4-[(ethylideneamino)methylidene]-3H-phthalazin-1-yl]oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine (CID 143044046) is ethane;N-[[6-[[(4Z)-4-[(ethylideneamino)methylidene]-3H-phthalazin-1-yl]oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine.
What is the SMILES notation for ethane;N-[[6-[[(4Z)-4-[(ethylideneamino)methylidene]-3H-phthalazin-1-yl]oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine?
The canonical SMILES for ethane;N-[[6-[[(4Z)-4-[(ethylideneamino)methylidene]-3H-phthalazin-1-yl]oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine is C/C=N/C=C1\NN=C(OCc2cccc(CNCCc3ccccc3)n2)c2ccccc21.CC.
What is the InChIKey of ethane;N-[[6-[[(4Z)-4-[(ethylideneamino)methylidene]-3H-phthalazin-1-yl]oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine?
The InChIKey is OQAVWSAGBRECQN-FRETTZPLSA-N. The full InChI is InChI=1S/C26H27N5O.C2H6/c1-2-27-18-25-23-13-6-7-14-24(23)26(31-30-25)32-19-22-12-8-11-21(29-22)17-28-16-15-20-9-4-3-5-10-20;1-2/h2-14,18,28,30H,15-17,19H2,1H3;1-2H3/b25-18-,27-2+;.
What are the key properties of ethane;N-[[6-[[(4Z)-4-[(ethylideneamino)methylidene]-3H-phthalazin-1-yl]oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine?
ethane;N-[[6-[[(4Z)-4-[(ethylideneamino)methylidene]-3H-phthalazin-1-yl]oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine has a molecular weight of 455.61 g/mol, XLogP of 5.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[[6-[[(4Z)-4-[(ethylideneamino)methylidene]-3H-phthalazin-1-yl]oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine is sourced from PubChem (CID 143044046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).