2-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-4,5-difluorophenol

C20H30F2N4O — CID 146238310

IUPAC2-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-4,5-difluorophenol
SMILESCN(/C(N)=C/C=C(\N)c1cc(F)c(F)cc1O)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C20H30F2N4O/c1-19(2)10-12(11-20(3,4)25-19)26(5)18(24)7-6-16(23)13-8-14(21)15(22)9-17(13)27/h6-9,12,25,27H,10-11,23-24H2,1-5H3/b16-6-,18-7+
InChIKeyNGBDJOALDVEVNT-FAKNLOEVSA-N
MW380.48 g/mol
LogP3.01
Rot. Bonds4

About 2-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-4,5-difluorophenol

2-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-4,5-difluorophenol (PubChem CID 146238310) has the molecular formula C20H30F2N4O and a molecular weight of 380.48 g/mol. Its IUPAC name is 2-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-4,5-difluorophenol.

Molecular Properties

Compound Name2-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-4,5-difluorophenol
PubChem CID146238310
Molecular FormulaC20H30F2N4O
Molecular Weight380.48 g/mol
Exact Mass380.24
IUPAC Name2-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-4,5-difluorophenol
SMILESCN(/C(N)=C/C=C(\N)c1cc(F)c(F)cc1O)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C20H30F2N4O/c1-19(2)10-12(11-20(3,4)25-19)26(5)18(24)7-6-16(23)13-8-14(21)15(22)9-17(13)27/h6-9,12,25,27H,10-11,23-24H2,1-5H3/b16-6-,18-7+
InChIKeyNGBDJOALDVEVNT-FAKNLOEVSA-N
XLogP3.01
TPSA87.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-5-fluorophenol
CID 167227795
3-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]naphthalen-2-ol
CID 167227450
6-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-7-hydroxy-2-methylquinoline-4-carbonitrile
CID 144786423
tert-butyl N-[3-[6-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-7-hydroxynaphthalen-2-yl]oxypropyl]carbamate
CID 146238311
5-(1-amino-3-methyliminoprop-1-en-2-yl)-2-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-3-methoxyphenol
CID 174027211
2-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-3-methoxy-5-pyridin-3-ylphenol
CID 144574653
5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-4-fluoro-2-[(1Z,3Z)-1,3,4-triamino-4-[amino-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]phenol;ethane
CID 153382846
4-[(Z)-1-amino-3-iminoprop-1-enyl]-5-fluoro-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol
CID 137227495
(1Z,3Z)-1-[amino-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4-[2,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]buta-1,3-diene-1,2,4-triamine
CID 153382684
2-N,4-N-dimethyl-2-N,4-N-bis(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine
CID 70877997
(1Z,3Z)-1-[amino-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4-[2,5-difluoro-4-(1-iodophosphanylpyrazol-4-yl)phenyl]buta-1,3-diene-1,2,4-triamine
CID 153382835
[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 3-hydroxynaphthalene-2-carboximidothioate
CID 145330514

Frequently Asked Questions

What is the IUPAC name of 2-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-4,5-difluorophenol?
The IUPAC name of 2-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-4,5-difluorophenol (CID 146238310) is 2-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-4,5-difluorophenol.
What is the SMILES notation for 2-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-4,5-difluorophenol?
The canonical SMILES for 2-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-4,5-difluorophenol is CN(/C(N)=C/C=C(\N)c1cc(F)c(F)cc1O)C1CC(C)(C)NC(C)(C)C1.
What is the InChIKey of 2-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-4,5-difluorophenol?
The InChIKey is NGBDJOALDVEVNT-FAKNLOEVSA-N. The full InChI is InChI=1S/C20H30F2N4O/c1-19(2)10-12(11-20(3,4)25-19)26(5)18(24)7-6-16(23)13-8-14(21)15(22)9-17(13)27/h6-9,12,25,27H,10-11,23-24H2,1-5H3/b16-6-,18-7+.
What are the key properties of 2-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-4,5-difluorophenol?
2-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-4,5-difluorophenol has a molecular weight of 380.48 g/mol, XLogP of 3.01, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-4,5-difluorophenol is sourced from PubChem (CID 146238310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).