2-[[(2E)-2-[(3Z,4E)-3-ethylidene-4-[[methyl(piperidin-4-yl)amino]methylidene]hex-5-en-2-ylidene]-3-methylidenepiperazin-1-yl]methyl]-3,6-difluorophenol

C27H36F2N4O — CID 135229978

IUPAC2-[[(2E)-2-[(3Z,4E)-3-ethylidene-4-[[methyl(piperidin-4-yl)amino]methylidene]hex-5-en-2-ylidene]-3-methylidenepiperazin-1-yl]methyl]-3,6-difluorophenol
SMILESC=CC(=C\N(C)C1CCNCC1)/C(=C/C)C(/C)=C1\C(=C)NCCN1Cc1c(F)ccc(F)c1O
InChIInChI=1S/C27H36F2N4O/c1-6-20(16-32(5)21-10-12-30-13-11-21)22(7-2)18(3)26-19(4)31-14-15-33(26)17-23-24(28)8-9-25(29)27(23)34/h6-9,16,21,30-31,34H,1,4,10-15,17H2,2-3,5H3/b20-16+,22-7+,26-18+
InChIKeyDQXUDPZQXTXXBI-RTSOXQCPSA-N
MW470.61 g/mol
LogP4.56
Rot. Bonds7

About 2-[[(2E)-2-[(3Z,4E)-3-ethylidene-4-[[methyl(piperidin-4-yl)amino]methylidene]hex-5-en-2-ylidene]-3-methylidenepiperazin-1-yl]methyl]-3,6-difluorophenol

2-[[(2E)-2-[(3Z,4E)-3-ethylidene-4-[[methyl(piperidin-4-yl)amino]methylidene]hex-5-en-2-ylidene]-3-methylidenepiperazin-1-yl]methyl]-3,6-difluorophenol (PubChem CID 135229978) has the molecular formula C27H36F2N4O and a molecular weight of 470.61 g/mol. Its IUPAC name is 2-[[(2E)-2-[(3Z,4E)-3-ethylidene-4-[[methyl(piperidin-4-yl)amino]methylidene]hex-5-en-2-ylidene]-3-methylidenepiperazin-1-yl]methyl]-3,6-difluorophenol.

Molecular Properties

Compound Name2-[[(2E)-2-[(3Z,4E)-3-ethylidene-4-[[methyl(piperidin-4-yl)amino]methylidene]hex-5-en-2-ylidene]-3-methylidenepiperazin-1-yl]methyl]-3,6-difluorophenol
PubChem CID135229978
Molecular FormulaC27H36F2N4O
Molecular Weight470.61 g/mol
Exact Mass470.29
IUPAC Name2-[[(2E)-2-[(3Z,4E)-3-ethylidene-4-[[methyl(piperidin-4-yl)amino]methylidene]hex-5-en-2-ylidene]-3-methylidenepiperazin-1-yl]methyl]-3,6-difluorophenol
SMILESC=CC(=C\N(C)C1CCNCC1)/C(=C/C)C(/C)=C1\C(=C)NCCN1Cc1c(F)ccc(F)c1O
InChIInChI=1S/C27H36F2N4O/c1-6-20(16-32(5)21-10-12-30-13-11-21)22(7-2)18(3)26-19(4)31-14-15-33(26)17-23-24(28)8-9-25(29)27(23)34/h6-9,16,21,30-31,34H,1,4,10-15,17H2,2-3,5H3/b20-16+,22-7+,26-18+
InChIKeyDQXUDPZQXTXXBI-RTSOXQCPSA-N
XLogP4.56
TPSA50.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2E)-2-[(3Z,4E)-3-ethylidene-4-[[methyl(piperidin-4-yl)amino]methylidene]hex-5-en-2-ylidene]-3-methylidenepiperazin-1-yl]methyl]-3,6-difluorophenol?
The IUPAC name of 2-[[(2E)-2-[(3Z,4E)-3-ethylidene-4-[[methyl(piperidin-4-yl)amino]methylidene]hex-5-en-2-ylidene]-3-methylidenepiperazin-1-yl]methyl]-3,6-difluorophenol (CID 135229978) is 2-[[(2E)-2-[(3Z,4E)-3-ethylidene-4-[[methyl(piperidin-4-yl)amino]methylidene]hex-5-en-2-ylidene]-3-methylidenepiperazin-1-yl]methyl]-3,6-difluorophenol.
What is the SMILES notation for 2-[[(2E)-2-[(3Z,4E)-3-ethylidene-4-[[methyl(piperidin-4-yl)amino]methylidene]hex-5-en-2-ylidene]-3-methylidenepiperazin-1-yl]methyl]-3,6-difluorophenol?
The canonical SMILES for 2-[[(2E)-2-[(3Z,4E)-3-ethylidene-4-[[methyl(piperidin-4-yl)amino]methylidene]hex-5-en-2-ylidene]-3-methylidenepiperazin-1-yl]methyl]-3,6-difluorophenol is C=CC(=C\N(C)C1CCNCC1)/C(=C/C)C(/C)=C1\C(=C)NCCN1Cc1c(F)ccc(F)c1O.
What is the InChIKey of 2-[[(2E)-2-[(3Z,4E)-3-ethylidene-4-[[methyl(piperidin-4-yl)amino]methylidene]hex-5-en-2-ylidene]-3-methylidenepiperazin-1-yl]methyl]-3,6-difluorophenol?
The InChIKey is DQXUDPZQXTXXBI-RTSOXQCPSA-N. The full InChI is InChI=1S/C27H36F2N4O/c1-6-20(16-32(5)21-10-12-30-13-11-21)22(7-2)18(3)26-19(4)31-14-15-33(26)17-23-24(28)8-9-25(29)27(23)34/h6-9,16,21,30-31,34H,1,4,10-15,17H2,2-3,5H3/b20-16+,22-7+,26-18+.
What are the key properties of 2-[[(2E)-2-[(3Z,4E)-3-ethylidene-4-[[methyl(piperidin-4-yl)amino]methylidene]hex-5-en-2-ylidene]-3-methylidenepiperazin-1-yl]methyl]-3,6-difluorophenol?
2-[[(2E)-2-[(3Z,4E)-3-ethylidene-4-[[methyl(piperidin-4-yl)amino]methylidene]hex-5-en-2-ylidene]-3-methylidenepiperazin-1-yl]methyl]-3,6-difluorophenol has a molecular weight of 470.61 g/mol, XLogP of 4.56, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E)-2-[(3Z,4E)-3-ethylidene-4-[[methyl(piperidin-4-yl)amino]methylidene]hex-5-en-2-ylidene]-3-methylidenepiperazin-1-yl]methyl]-3,6-difluorophenol is sourced from PubChem (CID 135229978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).