N'-ethyl-N-methyl-N'-[(3E)-3-[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enylidene]-4H-pyridin-2-yl]propane-1,3-diamine

C16H25F3N4 — CID 143235798

IUPACN'-ethyl-N-methyl-N'-[(3E)-3-[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enylidene]-4H-pyridin-2-yl]propane-1,3-diamine
SMILESCCN(CCCNC)C1=NC=CC/C1=C\C=C(/NC)C(F)(F)F
InChIInChI=1S/C16H25F3N4/c1-4-23(12-6-10-20-2)15-13(7-5-11-22-15)8-9-14(21-3)16(17,18)19/h5,8-9,11,20-21H,4,6-7,10,12H2,1-3H3/b13-8+,14-9-
InChIKeyKWDBMEUMDHKIQK-MGDWIPCISA-N
MW330.40 g/mol
LogP2.83
Rot. Bonds7

About N'-ethyl-N-methyl-N'-[(3E)-3-[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enylidene]-4H-pyridin-2-yl]propane-1,3-diamine

N'-ethyl-N-methyl-N'-[(3E)-3-[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enylidene]-4H-pyridin-2-yl]propane-1,3-diamine (PubChem CID 143235798) has the molecular formula C16H25F3N4 and a molecular weight of 330.40 g/mol. Its IUPAC name is N'-ethyl-N-methyl-N'-[(3E)-3-[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enylidene]-4H-pyridin-2-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-ethyl-N-methyl-N'-[(3E)-3-[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enylidene]-4H-pyridin-2-yl]propane-1,3-diamine
PubChem CID143235798
Molecular FormulaC16H25F3N4
Molecular Weight330.40 g/mol
Exact Mass330.20
IUPAC NameN'-ethyl-N-methyl-N'-[(3E)-3-[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enylidene]-4H-pyridin-2-yl]propane-1,3-diamine
SMILESCCN(CCCNC)C1=NC=CC/C1=C\C=C(/NC)C(F)(F)F
InChIInChI=1S/C16H25F3N4/c1-4-23(12-6-10-20-2)15-13(7-5-11-22-15)8-9-14(21-3)16(17,18)19/h5,8-9,11,20-21H,4,6-7,10,12H2,1-3H3/b13-8+,14-9-
InChIKeyKWDBMEUMDHKIQK-MGDWIPCISA-N
XLogP2.83
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4E)-5-methylidene-4-[(E)-3-methylpent-2-enylidene]-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidine
CID 71156008
N-[(2E,4E)-7,7-difluoro-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]-6-ethenyl-N'-methyl-2,3-dihydropyrazine-5-carboximidamide
CID 132038440
(5E,6Z)-6-(1-aminoethylidene)-5-ethylidene-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
CID 145620524
(1Z,3Z)-5-N-methyl-1-[2-(trifluoromethyl)-1,4-dihydropyrimidin-5-yl]hexa-1,3-diene-1,5-diamine
CID 146489722
N-[(Z)-2-amino-1-[1,3-dimethyl-2-(trifluoromethyl)-2H-pyridin-5-yl]ethenyl]-N'-methylethanimidamide
CID 146489762
(4Z)-4-[(3Z,5E)-1-amino-7-nitroso-5-(trifluoromethyl)octa-3,5,7-trienylidene]-N'-methyl-1H-pyridine-3-carboximidamide
CID 167293010
(3E)-N-[(E)-but-1-enyl]-3-[1-(3-methylpiperazin-1-yl)ethylidene]-4-(trifluoromethyl)pyrrol-2-amine
CID 168184846
(3E)-N-[(E)-but-1-enyl]-5-methyl-3-[1-(3-methylpiperazin-1-yl)ethylidene]-4-(trifluoromethyl)-1H-pyrrol-2-imine
CID 168186058
(3E)-N-[(E)-but-1-enyl]-3-[1-(2-methylpiperazin-1-yl)ethylidene]-4-(trifluoromethyl)pyrrol-2-amine
CID 168186220
(3E)-N-[(E)-but-1-enyl]-3-[1-(3-methylpiperazin-1-yl)ethylidene]-4-(2,2,3-trifluoropropyl)pyrrol-2-amine
CID 168186347
(E)-5-(5-ethyl-6-imino-1-propan-2-ylpyrimidin-4-yl)-N-(2-fluoroethyl)-4-methylpent-4-en-1-amine
CID 170077933
(2E,4E,7Z)-5-[6-[3-(2,2-difluorobutylamino)-2-methylpropyl]imino-5-ethylimino-1,4-dihydropyridin-2-yl]-N-methylcycloocta-2,4,7-trien-1-amine
CID 173719802

Frequently Asked Questions

What is the IUPAC name of N'-ethyl-N-methyl-N'-[(3E)-3-[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enylidene]-4H-pyridin-2-yl]propane-1,3-diamine?
The IUPAC name of N'-ethyl-N-methyl-N'-[(3E)-3-[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enylidene]-4H-pyridin-2-yl]propane-1,3-diamine (CID 143235798) is N'-ethyl-N-methyl-N'-[(3E)-3-[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enylidene]-4H-pyridin-2-yl]propane-1,3-diamine.
What is the SMILES notation for N'-ethyl-N-methyl-N'-[(3E)-3-[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enylidene]-4H-pyridin-2-yl]propane-1,3-diamine?
The canonical SMILES for N'-ethyl-N-methyl-N'-[(3E)-3-[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enylidene]-4H-pyridin-2-yl]propane-1,3-diamine is CCN(CCCNC)C1=NC=CC/C1=C\C=C(/NC)C(F)(F)F.
What is the InChIKey of N'-ethyl-N-methyl-N'-[(3E)-3-[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enylidene]-4H-pyridin-2-yl]propane-1,3-diamine?
The InChIKey is KWDBMEUMDHKIQK-MGDWIPCISA-N. The full InChI is InChI=1S/C16H25F3N4/c1-4-23(12-6-10-20-2)15-13(7-5-11-22-15)8-9-14(21-3)16(17,18)19/h5,8-9,11,20-21H,4,6-7,10,12H2,1-3H3/b13-8+,14-9-.
What are the key properties of N'-ethyl-N-methyl-N'-[(3E)-3-[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enylidene]-4H-pyridin-2-yl]propane-1,3-diamine?
N'-ethyl-N-methyl-N'-[(3E)-3-[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enylidene]-4H-pyridin-2-yl]propane-1,3-diamine has a molecular weight of 330.40 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-N-methyl-N'-[(3E)-3-[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enylidene]-4H-pyridin-2-yl]propane-1,3-diamine is sourced from PubChem (CID 143235798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).