ethanamine;2-[3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroanilino]propyl]-4,5-dihydroisoindole-1,3-dione

C34H38FN3O4 — CID 143582818

IUPACethanamine;2-[3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroanilino]propyl]-4,5-dihydroisoindole-1,3-dione
SMILESCCN.CCc1ccc(Oc2ccc(NCCCN3C(=O)C4=C(CCC=C4)C3=O)cc2F)c(OCc2ccccc2)c1
InChIInChI=1S/C32H31FN2O4.C2H7N/c1-2-22-13-15-29(30(19-22)38-21-23-9-4-3-5-10-23)39-28-16-14-24(20-27(28)33)34-17-8-18-35-31(36)25-11-6-7-12-26(25)32(35)37;1-2-3/h3-6,9-11,13-16,19-20,34H,2,7-8,12,17-18,21H2,1H3;2-3H2,1H3
InChIKeyYJWPGQVJUBHNMV-UHFFFAOYSA-N
MW571.69 g/mol
LogP6.54
Rot. Bonds11

About ethanamine;2-[3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroanilino]propyl]-4,5-dihydroisoindole-1,3-dione

ethanamine;2-[3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroanilino]propyl]-4,5-dihydroisoindole-1,3-dione (PubChem CID 143582818) has the molecular formula C34H38FN3O4 and a molecular weight of 571.69 g/mol. Its IUPAC name is ethanamine;2-[3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroanilino]propyl]-4,5-dihydroisoindole-1,3-dione.

Molecular Properties

Compound Nameethanamine;2-[3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroanilino]propyl]-4,5-dihydroisoindole-1,3-dione
PubChem CID143582818
Molecular FormulaC34H38FN3O4
Molecular Weight571.69 g/mol
Exact Mass571.28
IUPAC Nameethanamine;2-[3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroanilino]propyl]-4,5-dihydroisoindole-1,3-dione
SMILESCCN.CCc1ccc(Oc2ccc(NCCCN3C(=O)C4=C(CCC=C4)C3=O)cc2F)c(OCc2ccccc2)c1
InChIInChI=1S/C32H31FN2O4.C2H7N/c1-2-22-13-15-29(30(19-22)38-21-23-9-4-3-5-10-23)39-28-16-14-24(20-27(28)33)34-17-8-18-35-31(36)25-11-6-7-12-26(25)32(35)37;1-2-3/h3-6,9-11,13-16,19-20,34H,2,7-8,12,17-18,21H2,1H3;2-3H2,1H3
InChIKeyYJWPGQVJUBHNMV-UHFFFAOYSA-N
XLogP6.54
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.69
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorophenyl]propane-1,3-diamine
CID 59191220
5-ethyl-2-[2-fluoro-4-(3-hydroxypropylamino)phenoxy]phenol;3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroanilino]propan-1-ol;methane
CID 159701037
4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoro-N-propylbenzenesulfonamide
CID 59191207
N-(3-aminopropyl)-N-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorophenyl]methanesulfonamide
CID 68549012
4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroaniline;4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorobenzenesulfonyl chloride
CID 159581179
2-[3-[3,4-bis(phenylmethoxy)phenyl]propyl]isoindole-1,3-dione
CID 57409671
4-(4-ethyl-2-hydroxyphenoxy)-3-fluoro-N-(2-pyridin-2-ylethyl)benzenesulfonamide;4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoro-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 160552238
benzyl N-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorophenyl]carbamate;(5R)-3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one;[(2R)-oxiran-2-yl]methyl propanoate
CID 159842341
1-[4-(4-ethyl-2-methoxyphenoxy)-3-fluoroanilino]butan-1-ol
CID 141196334
2-amino-N-[4-(4-ethyl-2-hydroxyphenoxy)-3-fluorophenyl]ethanesulfonamide
CID 59191391
2-[4-(2-ethoxyphenoxy)-3-fluorophenyl]ethanamine
CID 63817515
[4-(2-ethoxyphenoxy)-3-fluorophenyl]methanamine
CID 28966043

Frequently Asked Questions

What is the IUPAC name of ethanamine;2-[3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroanilino]propyl]-4,5-dihydroisoindole-1,3-dione?
The IUPAC name of ethanamine;2-[3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroanilino]propyl]-4,5-dihydroisoindole-1,3-dione (CID 143582818) is ethanamine;2-[3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroanilino]propyl]-4,5-dihydroisoindole-1,3-dione.
What is the SMILES notation for ethanamine;2-[3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroanilino]propyl]-4,5-dihydroisoindole-1,3-dione?
The canonical SMILES for ethanamine;2-[3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroanilino]propyl]-4,5-dihydroisoindole-1,3-dione is CCN.CCc1ccc(Oc2ccc(NCCCN3C(=O)C4=C(CCC=C4)C3=O)cc2F)c(OCc2ccccc2)c1.
What is the InChIKey of ethanamine;2-[3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroanilino]propyl]-4,5-dihydroisoindole-1,3-dione?
The InChIKey is YJWPGQVJUBHNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN2O4.C2H7N/c1-2-22-13-15-29(30(19-22)38-21-23-9-4-3-5-10-23)39-28-16-14-24(20-27(28)33)34-17-8-18-35-31(36)25-11-6-7-12-26(25)32(35)37;1-2-3/h3-6,9-11,13-16,19-20,34H,2,7-8,12,17-18,21H2,1H3;2-3H2,1H3.
What are the key properties of ethanamine;2-[3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroanilino]propyl]-4,5-dihydroisoindole-1,3-dione?
ethanamine;2-[3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroanilino]propyl]-4,5-dihydroisoindole-1,3-dione has a molecular weight of 571.69 g/mol, XLogP of 6.54, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethanamine;2-[3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroanilino]propyl]-4,5-dihydroisoindole-1,3-dione is sourced from PubChem (CID 143582818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).