ethane;(3E,5Z)-3-ethenyl-5-methyl-2-piperidin-4-ylidenehepta-3,5-dienenitrile;formaldehyde;4-methoxypiperidine

C24H41N3O2 — CID 166108301

IUPACethane;(3E,5Z)-3-ethenyl-5-methyl-2-piperidin-4-ylidenehepta-3,5-dienenitrile;formaldehyde;4-methoxypiperidine
SMILESC=C/C(=C\C(C)=C/C)C(C#N)=C1CCNCC1.C=O.CC.COC1CCNCC1
InChIInChI=1S/C15H20N2.C6H13NO.C2H6.CH2O/c1-4-12(3)10-13(5-2)15(11-16)14-6-8-17-9-7-14;1-8-6-2-4-7-5-3-6;2*1-2/h4-5,10,17H,2,6-9H2,1,3H3;6-7H,2-5H2,1H3;1-2H3;1H2/b12-4-,13-10+;;;
InChIKeyZMKULIJHLJHEHL-OFKFIDJTSA-N
MW403.61 g/mol
LogP4.49
Rot. Bonds4

About ethane;(3E,5Z)-3-ethenyl-5-methyl-2-piperidin-4-ylidenehepta-3,5-dienenitrile;formaldehyde;4-methoxypiperidine

ethane;(3E,5Z)-3-ethenyl-5-methyl-2-piperidin-4-ylidenehepta-3,5-dienenitrile;formaldehyde;4-methoxypiperidine (PubChem CID 166108301) has the molecular formula C24H41N3O2 and a molecular weight of 403.61 g/mol. Its IUPAC name is ethane;(3E,5Z)-3-ethenyl-5-methyl-2-piperidin-4-ylidenehepta-3,5-dienenitrile;formaldehyde;4-methoxypiperidine.

Molecular Properties

Compound Nameethane;(3E,5Z)-3-ethenyl-5-methyl-2-piperidin-4-ylidenehepta-3,5-dienenitrile;formaldehyde;4-methoxypiperidine
PubChem CID166108301
Molecular FormulaC24H41N3O2
Molecular Weight403.61 g/mol
Exact Mass403.32
IUPAC Nameethane;(3E,5Z)-3-ethenyl-5-methyl-2-piperidin-4-ylidenehepta-3,5-dienenitrile;formaldehyde;4-methoxypiperidine
SMILESC=C/C(=C\C(C)=C/C)C(C#N)=C1CCNCC1.C=O.CC.COC1CCNCC1
InChIInChI=1S/C15H20N2.C6H13NO.C2H6.CH2O/c1-4-12(3)10-13(5-2)15(11-16)14-6-8-17-9-7-14;1-8-6-2-4-7-5-3-6;2*1-2/h4-5,10,17H,2,6-9H2,1,3H3;6-7H,2-5H2,1H3;1-2H3;1H2/b12-4-,13-10+;;;
InChIKeyZMKULIJHLJHEHL-OFKFIDJTSA-N
XLogP4.49
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.61
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(3E,5Z)-3-ethenyl-5-methyl-2-piperidin-4-ylidenehepta-3,5-dienenitrile;formaldehyde;4-methoxypiperidine?
The IUPAC name of ethane;(3E,5Z)-3-ethenyl-5-methyl-2-piperidin-4-ylidenehepta-3,5-dienenitrile;formaldehyde;4-methoxypiperidine (CID 166108301) is ethane;(3E,5Z)-3-ethenyl-5-methyl-2-piperidin-4-ylidenehepta-3,5-dienenitrile;formaldehyde;4-methoxypiperidine.
What is the SMILES notation for ethane;(3E,5Z)-3-ethenyl-5-methyl-2-piperidin-4-ylidenehepta-3,5-dienenitrile;formaldehyde;4-methoxypiperidine?
The canonical SMILES for ethane;(3E,5Z)-3-ethenyl-5-methyl-2-piperidin-4-ylidenehepta-3,5-dienenitrile;formaldehyde;4-methoxypiperidine is C=C/C(=C\C(C)=C/C)C(C#N)=C1CCNCC1.C=O.CC.COC1CCNCC1.
What is the InChIKey of ethane;(3E,5Z)-3-ethenyl-5-methyl-2-piperidin-4-ylidenehepta-3,5-dienenitrile;formaldehyde;4-methoxypiperidine?
The InChIKey is ZMKULIJHLJHEHL-OFKFIDJTSA-N. The full InChI is InChI=1S/C15H20N2.C6H13NO.C2H6.CH2O/c1-4-12(3)10-13(5-2)15(11-16)14-6-8-17-9-7-14;1-8-6-2-4-7-5-3-6;2*1-2/h4-5,10,17H,2,6-9H2,1,3H3;6-7H,2-5H2,1H3;1-2H3;1H2/b12-4-,13-10+;;;.
What are the key properties of ethane;(3E,5Z)-3-ethenyl-5-methyl-2-piperidin-4-ylidenehepta-3,5-dienenitrile;formaldehyde;4-methoxypiperidine?
ethane;(3E,5Z)-3-ethenyl-5-methyl-2-piperidin-4-ylidenehepta-3,5-dienenitrile;formaldehyde;4-methoxypiperidine has a molecular weight of 403.61 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E,5Z)-3-ethenyl-5-methyl-2-piperidin-4-ylidenehepta-3,5-dienenitrile;formaldehyde;4-methoxypiperidine is sourced from PubChem (CID 166108301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).