N-(2-aminoethoxy)-5-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]pent-1-en-1-amine

C17H21F3N4O — CID 57142142

IUPACN-(2-aminoethoxy)-5-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]pent-1-en-1-amine
SMILESNCCONC(=CCCCn1ccnc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H21F3N4O/c18-17(19,20)15-6-4-14(5-7-15)16(23-25-12-8-21)3-1-2-10-24-11-9-22-13-24/h3-7,9,11,13,23H,1-2,8,10,12,21H2
InChIKeyZJVAGHXTPBMYFZ-UHFFFAOYSA-N
MW354.38 g/mol
LogP3.20
Rot. Bonds9

About N-(2-aminoethoxy)-5-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]pent-1-en-1-amine

N-(2-aminoethoxy)-5-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]pent-1-en-1-amine (PubChem CID 57142142) has the molecular formula C17H21F3N4O and a molecular weight of 354.38 g/mol. Its IUPAC name is N-(2-aminoethoxy)-5-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]pent-1-en-1-amine.

Molecular Properties

Compound NameN-(2-aminoethoxy)-5-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]pent-1-en-1-amine
PubChem CID57142142
Molecular FormulaC17H21F3N4O
Molecular Weight354.38 g/mol
Exact Mass354.17
IUPAC NameN-(2-aminoethoxy)-5-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]pent-1-en-1-amine
SMILESNCCONC(=CCCCn1ccnc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H21F3N4O/c18-17(19,20)15-6-4-14(5-7-15)16(23-25-12-8-21)3-1-2-10-24-11-9-22-13-24/h3-7,9,11,13,23H,1-2,8,10,12,21H2
InChIKeyZJVAGHXTPBMYFZ-UHFFFAOYSA-N
XLogP3.20
TPSA65.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethoxy)-3-imidazol-1-yl-1-phenylprop-1-en-1-amine
CID 57036899
2-[[4-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]butylidene]amino]oxyethanamine;dihydrochloride
CID 73474165
2-[(E)-[3-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]propylidene]amino]oxyethanamine
CID 21467438
4-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]butan-1-one
CID 19078351
2-[[3-imidazol-1-yl-1-[3-(trifluoromethyl)phenyl]propylidene]amino]oxyethanamine
CID 54052375
2-imidazol-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 60658022
2-[(E)-[1-(4-fluorophenyl)-4-imidazol-1-ylbutylidene]amino]oxyethanamine;dihydrochloride
CID 19078329
3-imidazol-1-ylpropan-1-amine;trifluoromethanesulfonic acid
CID 174802569
3-fluoro-4-(3-imidazol-1-ylpropoxy)benzoic acid
CID 107689821
N-(3-imidazol-1-ylpropyl)-2-methyl-5-(trifluoromethyl)aniline
CID 66481735
1-(3-imidazol-1-ylpropyl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295372
3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 19864194

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethoxy)-5-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]pent-1-en-1-amine?
The IUPAC name of N-(2-aminoethoxy)-5-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]pent-1-en-1-amine (CID 57142142) is N-(2-aminoethoxy)-5-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]pent-1-en-1-amine.
What is the SMILES notation for N-(2-aminoethoxy)-5-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]pent-1-en-1-amine?
The canonical SMILES for N-(2-aminoethoxy)-5-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]pent-1-en-1-amine is NCCONC(=CCCCn1ccnc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(2-aminoethoxy)-5-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]pent-1-en-1-amine?
The InChIKey is ZJVAGHXTPBMYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O/c18-17(19,20)15-6-4-14(5-7-15)16(23-25-12-8-21)3-1-2-10-24-11-9-22-13-24/h3-7,9,11,13,23H,1-2,8,10,12,21H2.
What are the key properties of N-(2-aminoethoxy)-5-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]pent-1-en-1-amine?
N-(2-aminoethoxy)-5-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]pent-1-en-1-amine has a molecular weight of 354.38 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethoxy)-5-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]pent-1-en-1-amine is sourced from PubChem (CID 57142142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).