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

C20H31FN4O — CID 167227795

IUPAC2-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-5-fluorophenol
SMILESCN(/C(N)=C/C=C(\N)c1ccc(F)cc1O)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C20H31FN4O/c1-19(2)11-14(12-20(3,4)24-19)25(5)18(23)9-8-16(22)15-7-6-13(21)10-17(15)26/h6-10,14,24,26H,11-12,22-23H2,1-5H3/b16-8-,18-9+
InChIKeyFFKILDGHFYVCBX-UBSSTWLLSA-N
MW362.49 g/mol
LogP2.87
Rot. Bonds4

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

2-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-5-fluorophenol (PubChem CID 167227795) has the molecular formula C20H31FN4O and a molecular weight of 362.49 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]-5-fluorophenol.

Molecular Properties

Compound Name2-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-5-fluorophenol
PubChem CID167227795
Molecular FormulaC20H31FN4O
Molecular Weight362.49 g/mol
Exact Mass362.25
IUPAC Name2-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-5-fluorophenol
SMILESCN(/C(N)=C/C=C(\N)c1ccc(F)cc1O)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C20H31FN4O/c1-19(2)11-14(12-20(3,4)24-19)25(5)18(23)9-8-16(22)15-7-6-13(21)10-17(15)26/h6-10,14,24,26H,11-12,22-23H2,1-5H3/b16-8-,18-9+
InChIKeyFFKILDGHFYVCBX-UBSSTWLLSA-N
XLogP2.87
TPSA87.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 52.87
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-(((1-Benzylpiperidin-4-yl)amino)methyl)phenol
CID 4792504
2-[(2,2,6,6-Tetramethyl-piperidin-4-ylamino)-methyl]-phenol
CID 566707
4-Fluoro-2-(1-piperidin-1-ylethyl)phenol
CID 58180848
4-Fluoro-2-(piperazin-1-ylmethyl)phenol
CID 82268248
5-fluoro-2-(1-piperazinylmethyl)Phenol
CID 82612416
2-[Amino(piperidin-4-ylidene)methyl]-5-fluorophenol
CID 90706998
4-Fluoro-2-[(piperidin-4-ylamino)methyl]phenol
CID 118140415
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
2-[[(2E)-2-[(3Z,4E,5Z)-3,4-di(ethylidene)-7-pyrrolidin-1-ylocta-5,7-dien-2-ylidene]-3-methylidenepiperazin-1-yl]methyl]-3,6-difluorophenol
CID 135229987
5-Fluoro-2-[[(1-methylpiperidin-4-yl)amino]methyl]phenol
CID 137520967
2-(1-aminoethenyl)-4-fluorophenol;(4E,6E)-N,4-dimethyl-7-(trifluoromethyl)nona-4,6,8-trien-3-amine
CID 142976277
1-[2-[[(3E)-3-[(6Z)-2-(aminomethyl)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]prop-1-en-2-yl]carbamoylamino]ethyl]-3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methylurea
CID 143763771

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]-5-fluorophenol?
The IUPAC name of 2-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-5-fluorophenol (CID 167227795) is 2-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-5-fluorophenol.
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]-5-fluorophenol?
The canonical SMILES for 2-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-5-fluorophenol is CN(/C(N)=C/C=C(\N)c1ccc(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]-5-fluorophenol?
The InChIKey is FFKILDGHFYVCBX-UBSSTWLLSA-N. The full InChI is InChI=1S/C20H31FN4O/c1-19(2)11-14(12-20(3,4)24-19)25(5)18(23)9-8-16(22)15-7-6-13(21)10-17(15)26/h6-10,14,24,26H,11-12,22-23H2,1-5H3/b16-8-,18-9+.
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]-5-fluorophenol?
2-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-5-fluorophenol has a molecular weight of 362.49 g/mol, XLogP of 2.87, 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]-5-fluorophenol is sourced from PubChem (CID 167227795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).