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

C24H37F3N4O — CID 171837803

IUPAC2-[(1Z,3E)-1,4-diamino-4-[[1-(2-ethylpentyl)piperidin-3-yl]amino]-2-methylbuta-1,3-dienyl]-5-(trifluoromethyl)phenol
SMILESCCCC(CC)CN1CCCC(N/C(N)=C/C(C)=C(\N)c2ccc(C(F)(F)F)cc2O)C1
InChIInChI=1S/C24H37F3N4O/c1-4-7-17(5-2)14-31-11-6-8-19(15-31)30-22(28)12-16(3)23(29)20-10-9-18(13-21(20)32)24(25,26)27/h9-10,12-13,17,19,30,32H,4-8,11,14-15,28-29H2,1-3H3/b22-12+,23-16-
InChIKeyLAEZIBIMESDOFU-ZXLNFAAZSA-N
MW454.58 g/mol
LogP4.78
Rot. Bonds9

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

2-[(1Z,3E)-1,4-diamino-4-[[1-(2-ethylpentyl)piperidin-3-yl]amino]-2-methylbuta-1,3-dienyl]-5-(trifluoromethyl)phenol (PubChem CID 171837803) has the molecular formula C24H37F3N4O and a molecular weight of 454.58 g/mol. Its IUPAC name is 2-[(1Z,3E)-1,4-diamino-4-[[1-(2-ethylpentyl)piperidin-3-yl]amino]-2-methylbuta-1,3-dienyl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[(1Z,3E)-1,4-diamino-4-[[1-(2-ethylpentyl)piperidin-3-yl]amino]-2-methylbuta-1,3-dienyl]-5-(trifluoromethyl)phenol
PubChem CID171837803
Molecular FormulaC24H37F3N4O
Molecular Weight454.58 g/mol
Exact Mass454.29
IUPAC Name2-[(1Z,3E)-1,4-diamino-4-[[1-(2-ethylpentyl)piperidin-3-yl]amino]-2-methylbuta-1,3-dienyl]-5-(trifluoromethyl)phenol
SMILESCCCC(CC)CN1CCCC(N/C(N)=C/C(C)=C(\N)c2ccc(C(F)(F)F)cc2O)C1
InChIInChI=1S/C24H37F3N4O/c1-4-7-17(5-2)14-31-11-6-8-19(15-31)30-22(28)12-16(3)23(29)20-10-9-18(13-21(20)32)24(25,26)27/h9-10,12-13,17,19,30,32H,4-8,11,14-15,28-29H2,1-3H3/b22-12+,23-16-
InChIKeyLAEZIBIMESDOFU-ZXLNFAAZSA-N
XLogP4.78
TPSA87.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 54.78
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-[(4-Methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenol
CID 117220916
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
2-[[(2E)-2-[(3Z,4E,5Z)-3,4-di(ethylidene)-7-pyrrolidin-1-ylocta-5,7-dien-2-ylidene]-3-propan-2-ylidenepiperazin-1-yl]methyl]-3,6-difluorophenol
CID 143994168
2-[[(2E)-2-[(3Z,4E,5Z)-3,4-di(ethylidene)-7-pyrrolidin-1-ylocta-5,7-dien-2-ylidene]-3-methylidenepiperazin-1-yl]methyl]-6-fluoro-3-methylphenol
CID 143994206
2-[[2-[2-aminoethyl-[2-[[2-[(Z)-2-aminoprop-1-enyl]-5-methylphenoxy]-methylamino]ethyl]amino]ethylamino]methyl]-5-fluorophenol
CID 144249291
(Z)-1-[4-[[4-methyl-2-(methylideneamino)oxyphenyl]methyl]piperidin-1-yl]-3-N-[1-[4-(trifluoromethyl)phenyl]ethenyl]but-2-ene-2,3-diamine
CID 145092982
2-[(1Z)-1,4,4-triamino-3-[3-(trifluoromethyl)piperazin-1-yl]buta-1,3-dienyl]phenol
CID 145145659
4-[4-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-3-fluoro-5-hydroxyphenyl]-1-methylpyridin-2-one
CID 146237918
5-[4-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-3-fluoro-5-hydroxyphenyl]-1-methylpyridin-2-one
CID 146237945
2-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-6-fluorophenol
CID 146238290
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

Frequently Asked Questions

What is the IUPAC name of 2-[(1Z,3E)-1,4-diamino-4-[[1-(2-ethylpentyl)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-ethylpentyl)piperidin-3-yl]amino]-2-methylbuta-1,3-dienyl]-5-(trifluoromethyl)phenol (CID 171837803) is 2-[(1Z,3E)-1,4-diamino-4-[[1-(2-ethylpentyl)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-ethylpentyl)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-ethylpentyl)piperidin-3-yl]amino]-2-methylbuta-1,3-dienyl]-5-(trifluoromethyl)phenol is CCCC(CC)CN1CCCC(N/C(N)=C/C(C)=C(\N)c2ccc(C(F)(F)F)cc2O)C1.
What is the InChIKey of 2-[(1Z,3E)-1,4-diamino-4-[[1-(2-ethylpentyl)piperidin-3-yl]amino]-2-methylbuta-1,3-dienyl]-5-(trifluoromethyl)phenol?
The InChIKey is LAEZIBIMESDOFU-ZXLNFAAZSA-N. The full InChI is InChI=1S/C24H37F3N4O/c1-4-7-17(5-2)14-31-11-6-8-19(15-31)30-22(28)12-16(3)23(29)20-10-9-18(13-21(20)32)24(25,26)27/h9-10,12-13,17,19,30,32H,4-8,11,14-15,28-29H2,1-3H3/b22-12+,23-16-.
What are the key properties of 2-[(1Z,3E)-1,4-diamino-4-[[1-(2-ethylpentyl)piperidin-3-yl]amino]-2-methylbuta-1,3-dienyl]-5-(trifluoromethyl)phenol?
2-[(1Z,3E)-1,4-diamino-4-[[1-(2-ethylpentyl)piperidin-3-yl]amino]-2-methylbuta-1,3-dienyl]-5-(trifluoromethyl)phenol has a molecular weight of 454.58 g/mol, XLogP of 4.78, 9 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-[[1-(2-ethylpentyl)piperidin-3-yl]amino]-2-methylbuta-1,3-dienyl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 171837803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).