ethane;1-[1-[(3E)-2-methoxy-5-methylideneocta-1,3-dien-4-yl]piperidin-4-yl]-4-methylpiperazine

C22H41N3O — CID 165394722

IUPACethane;1-[1-[(3E)-2-methoxy-5-methylideneocta-1,3-dien-4-yl]piperidin-4-yl]-4-methylpiperazine
SMILESC=C(/C=C(\C(=C)CCC)N1CCC(N2CCN(C)CC2)CC1)OC.CC
InChIInChI=1S/C20H35N3O.C2H6/c1-6-7-17(2)20(16-18(3)24-5)23-10-8-19(9-11-23)22-14-12-21(4)13-15-22;1-2/h16,19H,2-3,6-15H2,1,4-5H3;1-2H3/b20-16+;
InChIKeyLPBWRVFPMXTGSF-QTNJPTFUSA-N
MW363.59 g/mol
LogP4.12
Rot. Bonds7

About ethane;1-[1-[(3E)-2-methoxy-5-methylideneocta-1,3-dien-4-yl]piperidin-4-yl]-4-methylpiperazine

ethane;1-[1-[(3E)-2-methoxy-5-methylideneocta-1,3-dien-4-yl]piperidin-4-yl]-4-methylpiperazine (PubChem CID 165394722) has the molecular formula C22H41N3O and a molecular weight of 363.59 g/mol. Its IUPAC name is ethane;1-[1-[(3E)-2-methoxy-5-methylideneocta-1,3-dien-4-yl]piperidin-4-yl]-4-methylpiperazine.

Molecular Properties

Compound Nameethane;1-[1-[(3E)-2-methoxy-5-methylideneocta-1,3-dien-4-yl]piperidin-4-yl]-4-methylpiperazine
PubChem CID165394722
Molecular FormulaC22H41N3O
Molecular Weight363.59 g/mol
Exact Mass363.32
IUPAC Nameethane;1-[1-[(3E)-2-methoxy-5-methylideneocta-1,3-dien-4-yl]piperidin-4-yl]-4-methylpiperazine
SMILESC=C(/C=C(\C(=C)CCC)N1CCC(N2CCN(C)CC2)CC1)OC.CC
InChIInChI=1S/C20H35N3O.C2H6/c1-6-7-17(2)20(16-18(3)24-5)23-10-8-19(9-11-23)22-14-12-21(4)13-15-22;1-2/h16,19H,2-3,6-15H2,1,4-5H3;1-2H3/b20-16+;
InChIKeyLPBWRVFPMXTGSF-QTNJPTFUSA-N
XLogP4.12
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.59
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[1-[(3E)-2-methoxy-5-methylideneocta-1,3-dien-4-yl]piperidin-4-yl]-4-methylpiperazine?
The IUPAC name of ethane;1-[1-[(3E)-2-methoxy-5-methylideneocta-1,3-dien-4-yl]piperidin-4-yl]-4-methylpiperazine (CID 165394722) is ethane;1-[1-[(3E)-2-methoxy-5-methylideneocta-1,3-dien-4-yl]piperidin-4-yl]-4-methylpiperazine.
What is the SMILES notation for ethane;1-[1-[(3E)-2-methoxy-5-methylideneocta-1,3-dien-4-yl]piperidin-4-yl]-4-methylpiperazine?
The canonical SMILES for ethane;1-[1-[(3E)-2-methoxy-5-methylideneocta-1,3-dien-4-yl]piperidin-4-yl]-4-methylpiperazine is C=C(/C=C(\C(=C)CCC)N1CCC(N2CCN(C)CC2)CC1)OC.CC.
What is the InChIKey of ethane;1-[1-[(3E)-2-methoxy-5-methylideneocta-1,3-dien-4-yl]piperidin-4-yl]-4-methylpiperazine?
The InChIKey is LPBWRVFPMXTGSF-QTNJPTFUSA-N. The full InChI is InChI=1S/C20H35N3O.C2H6/c1-6-7-17(2)20(16-18(3)24-5)23-10-8-19(9-11-23)22-14-12-21(4)13-15-22;1-2/h16,19H,2-3,6-15H2,1,4-5H3;1-2H3/b20-16+;.
What are the key properties of ethane;1-[1-[(3E)-2-methoxy-5-methylideneocta-1,3-dien-4-yl]piperidin-4-yl]-4-methylpiperazine?
ethane;1-[1-[(3E)-2-methoxy-5-methylideneocta-1,3-dien-4-yl]piperidin-4-yl]-4-methylpiperazine has a molecular weight of 363.59 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[1-[(3E)-2-methoxy-5-methylideneocta-1,3-dien-4-yl]piperidin-4-yl]-4-methylpiperazine is sourced from PubChem (CID 165394722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).