[5-[[4-[2-(4-ethylphenyl)ethynyl]phenyl]methyl-hexylamino]-2-fluorophenyl] carbamate

C30H33FN2O2 — CID 150081562

IUPAC[5-[[4-[2-(4-ethylphenyl)ethynyl]phenyl]methyl-hexylamino]-2-fluorophenyl] carbamate
SMILESCCCCCCN(Cc1ccc(C#Cc2ccc(CC)cc2)cc1)c1ccc(F)c(OC(N)=O)c1
InChIInChI=1S/C30H33FN2O2/c1-3-5-6-7-20-33(27-18-19-28(31)29(21-27)35-30(32)34)22-26-16-14-25(15-17-26)13-12-24-10-8-23(4-2)9-11-24/h8-11,14-19,21H,3-7,20,22H2,1-2H3,(H2,32,34)
InChIKeyDRJHJGKRGAXLGN-UHFFFAOYSA-N
MW472.60 g/mol
LogP6.83
Rot. Bonds10

About [5-[[4-[2-(4-ethylphenyl)ethynyl]phenyl]methyl-hexylamino]-2-fluorophenyl] carbamate

[5-[[4-[2-(4-ethylphenyl)ethynyl]phenyl]methyl-hexylamino]-2-fluorophenyl] carbamate (PubChem CID 150081562) has the molecular formula C30H33FN2O2 and a molecular weight of 472.60 g/mol. Its IUPAC name is [5-[[4-[2-(4-ethylphenyl)ethynyl]phenyl]methyl-hexylamino]-2-fluorophenyl] carbamate.

Molecular Properties

Compound Name[5-[[4-[2-(4-ethylphenyl)ethynyl]phenyl]methyl-hexylamino]-2-fluorophenyl] carbamate
PubChem CID150081562
Molecular FormulaC30H33FN2O2
Molecular Weight472.60 g/mol
Exact Mass472.25
IUPAC Name[5-[[4-[2-(4-ethylphenyl)ethynyl]phenyl]methyl-hexylamino]-2-fluorophenyl] carbamate
SMILESCCCCCCN(Cc1ccc(C#Cc2ccc(CC)cc2)cc1)c1ccc(F)c(OC(N)=O)c1
InChIInChI=1S/C30H33FN2O2/c1-3-5-6-7-20-33(27-18-19-28(31)29(21-27)35-30(32)34)22-26-16-14-25(15-17-26)13-12-24-10-8-23(4-2)9-11-24/h8-11,14-19,21H,3-7,20,22H2,1-2H3,(H2,32,34)
InChIKeyDRJHJGKRGAXLGN-UHFFFAOYSA-N
XLogP6.83
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.60
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-5-[[4-[2-(4-fluorophenyl)ethynyl]phenyl]methyl-hexylamino]benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 11527486
4-[2-[4-(dihexylamino)phenyl]ethynyl]-N,N-dihexylaniline
CID 102578786
N-[(4-fluorophenyl)methyl]-4-methoxy-N-octylaniline
CID 138518679
N-[(4-fluorophenyl)methyl]-N-hexyl-4-methoxyaniline
CID 154621350
N'-[(4-ethylphenyl)methyl]-N'-(4-fluorophenyl)propane-1,3-diamine
CID 28770757
5-[[4-[2-(4-butylphenyl)ethynyl]-N-hexylanilino]methyl]-2-fluorobenzoate;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium
CID 158701175
[5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-2-fluorophenyl] carbamate
CID 174868031
N-hexyl-3-methoxy-N-[(4-methoxyphenyl)methyl]aniline
CID 138518668
4-[2-[4-[2-[4-[2-[4-[2-[4-(dihexylamino)phenyl]ethynyl]phenyl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]phenyl]ethynyl]-N,N-dihexylaniline
CID 87442215
5-[hexyl-[[4-[2-(4-propylphenyl)ethynyl]phenyl]methyl]amino]-2-hydroxybenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 11607133
N,N-dihexyl-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]aniline
CID 102578784
4-[2-(1-ethylpyridin-1-ium-4-yl)ethynyl]-N,N-di(tetradecyl)aniline
CID 88596578

Frequently Asked Questions

What is the IUPAC name of [5-[[4-[2-(4-ethylphenyl)ethynyl]phenyl]methyl-hexylamino]-2-fluorophenyl] carbamate?
The IUPAC name of [5-[[4-[2-(4-ethylphenyl)ethynyl]phenyl]methyl-hexylamino]-2-fluorophenyl] carbamate (CID 150081562) is [5-[[4-[2-(4-ethylphenyl)ethynyl]phenyl]methyl-hexylamino]-2-fluorophenyl] carbamate.
What is the SMILES notation for [5-[[4-[2-(4-ethylphenyl)ethynyl]phenyl]methyl-hexylamino]-2-fluorophenyl] carbamate?
The canonical SMILES for [5-[[4-[2-(4-ethylphenyl)ethynyl]phenyl]methyl-hexylamino]-2-fluorophenyl] carbamate is CCCCCCN(Cc1ccc(C#Cc2ccc(CC)cc2)cc1)c1ccc(F)c(OC(N)=O)c1.
What is the InChIKey of [5-[[4-[2-(4-ethylphenyl)ethynyl]phenyl]methyl-hexylamino]-2-fluorophenyl] carbamate?
The InChIKey is DRJHJGKRGAXLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN2O2/c1-3-5-6-7-20-33(27-18-19-28(31)29(21-27)35-30(32)34)22-26-16-14-25(15-17-26)13-12-24-10-8-23(4-2)9-11-24/h8-11,14-19,21H,3-7,20,22H2,1-2H3,(H2,32,34).
What are the key properties of [5-[[4-[2-(4-ethylphenyl)ethynyl]phenyl]methyl-hexylamino]-2-fluorophenyl] carbamate?
[5-[[4-[2-(4-ethylphenyl)ethynyl]phenyl]methyl-hexylamino]-2-fluorophenyl] carbamate has a molecular weight of 472.60 g/mol, XLogP of 6.83, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-[2-(4-ethylphenyl)ethynyl]phenyl]methyl-hexylamino]-2-fluorophenyl] carbamate is sourced from PubChem (CID 150081562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).