2-[(1Z,3E)-1,4-diamino-4-[[1-(2-aminoethyl)piperidin-3-yl]amino]-2-methylbuta-1,3-dienyl]-5-(trifluoromethyl)phenol

C19H28F3N5O — CID 171837785

IUPAC2-[(1Z,3E)-1,4-diamino-4-[[1-(2-aminoethyl)piperidin-3-yl]amino]-2-methylbuta-1,3-dienyl]-5-(trifluoromethyl)phenol
SMILESCC(/C=C(\N)NC1CCCN(CCN)C1)=C(/N)c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C19H28F3N5O/c1-12(9-17(24)26-14-3-2-7-27(11-14)8-6-23)18(25)15-5-4-13(10-16(15)28)19(20,21)22/h4-5,9-10,14,26,28H,2-3,6-8,11,23-25H2,1H3/b17-9+,18-12-
InChIKeyDYUJNNGLBPHRRK-HFXFAIJXSA-N
MW399.46 g/mol
LogP1.91
Rot. Bonds6

About 2-[(1Z,3E)-1,4-diamino-4-[[1-(2-aminoethyl)piperidin-3-yl]amino]-2-methylbuta-1,3-dienyl]-5-(trifluoromethyl)phenol

2-[(1Z,3E)-1,4-diamino-4-[[1-(2-aminoethyl)piperidin-3-yl]amino]-2-methylbuta-1,3-dienyl]-5-(trifluoromethyl)phenol (PubChem CID 171837785) has the molecular formula C19H28F3N5O and a molecular weight of 399.46 g/mol. Its IUPAC name is 2-[(1Z,3E)-1,4-diamino-4-[[1-(2-aminoethyl)piperidin-3-yl]amino]-2-methylbuta-1,3-dienyl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[(1Z,3E)-1,4-diamino-4-[[1-(2-aminoethyl)piperidin-3-yl]amino]-2-methylbuta-1,3-dienyl]-5-(trifluoromethyl)phenol
PubChem CID171837785
Molecular FormulaC19H28F3N5O
Molecular Weight399.46 g/mol
Exact Mass399.22
IUPAC Name2-[(1Z,3E)-1,4-diamino-4-[[1-(2-aminoethyl)piperidin-3-yl]amino]-2-methylbuta-1,3-dienyl]-5-(trifluoromethyl)phenol
SMILESCC(/C=C(\N)NC1CCCN(CCN)C1)=C(/N)c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C19H28F3N5O/c1-12(9-17(24)26-14-3-2-7-27(11-14)8-6-23)18(25)15-5-4-13(10-16(15)28)19(20,21)22/h4-5,9-10,14,26,28H,2-3,6-8,11,23-25H2,1H3/b17-9+,18-12-
InChIKeyDYUJNNGLBPHRRK-HFXFAIJXSA-N
XLogP1.91
TPSA113.56 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 51.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1Z,3E)-1,4-diamino-4-[[1-(2-aminoethyl)piperidin-3-yl]amino]-2-methylbuta-1,3-dienyl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[(1Z,3E)-1,4-diamino-4-[[1-(2-aminoethyl)piperidin-3-yl]amino]-2-methylbuta-1,3-dienyl]-5-(trifluoromethyl)phenol (CID 171837785) is 2-[(1Z,3E)-1,4-diamino-4-[[1-(2-aminoethyl)piperidin-3-yl]amino]-2-methylbuta-1,3-dienyl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[(1Z,3E)-1,4-diamino-4-[[1-(2-aminoethyl)piperidin-3-yl]amino]-2-methylbuta-1,3-dienyl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[(1Z,3E)-1,4-diamino-4-[[1-(2-aminoethyl)piperidin-3-yl]amino]-2-methylbuta-1,3-dienyl]-5-(trifluoromethyl)phenol is CC(/C=C(\N)NC1CCCN(CCN)C1)=C(/N)c1ccc(C(F)(F)F)cc1O.
What is the InChIKey of 2-[(1Z,3E)-1,4-diamino-4-[[1-(2-aminoethyl)piperidin-3-yl]amino]-2-methylbuta-1,3-dienyl]-5-(trifluoromethyl)phenol?
The InChIKey is DYUJNNGLBPHRRK-HFXFAIJXSA-N. The full InChI is InChI=1S/C19H28F3N5O/c1-12(9-17(24)26-14-3-2-7-27(11-14)8-6-23)18(25)15-5-4-13(10-16(15)28)19(20,21)22/h4-5,9-10,14,26,28H,2-3,6-8,11,23-25H2,1H3/b17-9+,18-12-.
What are the key properties of 2-[(1Z,3E)-1,4-diamino-4-[[1-(2-aminoethyl)piperidin-3-yl]amino]-2-methylbuta-1,3-dienyl]-5-(trifluoromethyl)phenol?
2-[(1Z,3E)-1,4-diamino-4-[[1-(2-aminoethyl)piperidin-3-yl]amino]-2-methylbuta-1,3-dienyl]-5-(trifluoromethyl)phenol has a molecular weight of 399.46 g/mol, XLogP of 1.91, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z,3E)-1,4-diamino-4-[[1-(2-aminoethyl)piperidin-3-yl]amino]-2-methylbuta-1,3-dienyl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 171837785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).