acetamide;4-amino-3-(1-methylimidazol-4-yl)benzaldehyde;2-(2-ethoxyethoxy)ethanamine;1-methyl-4-(trifluoromethyl)benzene

C27H38F3N5O4 — CID 163393880

IUPACacetamide;4-amino-3-(1-methylimidazol-4-yl)benzaldehyde;2-(2-ethoxyethoxy)ethanamine;1-methyl-4-(trifluoromethyl)benzene
SMILESCC(N)=O.CCOCCOCCN.Cc1ccc(C(F)(F)F)cc1.Cn1cnc(-c2cc(C=O)ccc2N)c1
InChIInChI=1S/C11H11N3O.C8H7F3.C6H15NO2.C2H5NO/c1-14-5-11(13-7-14)9-4-8(6-15)2-3-10(9)12;1-6-2-4-7(5-3-6)8(9,10)11;1-2-8-5-6-9-4-3-7;1-2(3)4/h2-7H,12H2,1H3;2-5H,1H3;2-7H2,1H3;1H3,(H2,3,4)
InChIKeyABQLCJKSSRGPTK-UHFFFAOYSA-N
MW553.63 g/mol
LogP3.99
Rot. Bonds8

About acetamide;4-amino-3-(1-methylimidazol-4-yl)benzaldehyde;2-(2-ethoxyethoxy)ethanamine;1-methyl-4-(trifluoromethyl)benzene

acetamide;4-amino-3-(1-methylimidazol-4-yl)benzaldehyde;2-(2-ethoxyethoxy)ethanamine;1-methyl-4-(trifluoromethyl)benzene (PubChem CID 163393880) has the molecular formula C27H38F3N5O4 and a molecular weight of 553.63 g/mol. Its IUPAC name is acetamide;4-amino-3-(1-methylimidazol-4-yl)benzaldehyde;2-(2-ethoxyethoxy)ethanamine;1-methyl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Nameacetamide;4-amino-3-(1-methylimidazol-4-yl)benzaldehyde;2-(2-ethoxyethoxy)ethanamine;1-methyl-4-(trifluoromethyl)benzene
PubChem CID163393880
Molecular FormulaC27H38F3N5O4
Molecular Weight553.63 g/mol
Exact Mass553.29
IUPAC Nameacetamide;4-amino-3-(1-methylimidazol-4-yl)benzaldehyde;2-(2-ethoxyethoxy)ethanamine;1-methyl-4-(trifluoromethyl)benzene
SMILESCC(N)=O.CCOCCOCCN.Cc1ccc(C(F)(F)F)cc1.Cn1cnc(-c2cc(C=O)ccc2N)c1
InChIInChI=1S/C11H11N3O.C8H7F3.C6H15NO2.C2H5NO/c1-14-5-11(13-7-14)9-4-8(6-15)2-3-10(9)12;1-6-2-4-7(5-3-6)8(9,10)11;1-2-8-5-6-9-4-3-7;1-2(3)4/h2-7H,12H2,1H3;2-5H,1H3;2-7H2,1H3;1H3,(H2,3,4)
InChIKeyABQLCJKSSRGPTK-UHFFFAOYSA-N
XLogP3.99
TPSA148.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.63
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(methylamino)ethoxy]ethoxy]ethanamine;3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzaldehyde
CID 163393345
2-(2-ethoxyethoxy)ethyl 2-[4-(trifluoromethyl)phenoxy]acetate
CID 166194032
6-amino-5-[4-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde
CID 87405942
tert-butyl N-[5-ethenyl-2-(1-methylimidazol-4-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 163393583
4-bromo-2-(1-methylimidazol-4-yl)aniline
CID 163393520
4-fluoro-3-[4-(trifluoromethyl)phenyl]benzaldehyde
CID 54912239
2-(1-methylimidazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 163393543
ethyl 2-amino-4-[4-(trifluoromethyl)phenyl]benzoate
CID 134624138
4-ethylsulfonyl-2-(1-methylimidazol-4-yl)-N-[4-(trifluoromethyl)phenyl]aniline
CID 159363476
5-fluoro-2-methyl-4-(1-methylimidazol-4-yl)aniline
CID 164903251
2-[4-formyl-2-(trifluoromethyl)phenoxy]acetamide
CID 63320694
ethyl 2-(4-amino-3-iodophenyl)acetate;ethyl 2-[4-amino-3-[4-(trifluoromethyl)phenyl]phenyl]acetate
CID 69338991

Frequently Asked Questions

What is the IUPAC name of acetamide;4-amino-3-(1-methylimidazol-4-yl)benzaldehyde;2-(2-ethoxyethoxy)ethanamine;1-methyl-4-(trifluoromethyl)benzene?
The IUPAC name of acetamide;4-amino-3-(1-methylimidazol-4-yl)benzaldehyde;2-(2-ethoxyethoxy)ethanamine;1-methyl-4-(trifluoromethyl)benzene (CID 163393880) is acetamide;4-amino-3-(1-methylimidazol-4-yl)benzaldehyde;2-(2-ethoxyethoxy)ethanamine;1-methyl-4-(trifluoromethyl)benzene.
What is the SMILES notation for acetamide;4-amino-3-(1-methylimidazol-4-yl)benzaldehyde;2-(2-ethoxyethoxy)ethanamine;1-methyl-4-(trifluoromethyl)benzene?
The canonical SMILES for acetamide;4-amino-3-(1-methylimidazol-4-yl)benzaldehyde;2-(2-ethoxyethoxy)ethanamine;1-methyl-4-(trifluoromethyl)benzene is CC(N)=O.CCOCCOCCN.Cc1ccc(C(F)(F)F)cc1.Cn1cnc(-c2cc(C=O)ccc2N)c1.
What is the InChIKey of acetamide;4-amino-3-(1-methylimidazol-4-yl)benzaldehyde;2-(2-ethoxyethoxy)ethanamine;1-methyl-4-(trifluoromethyl)benzene?
The InChIKey is ABQLCJKSSRGPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O.C8H7F3.C6H15NO2.C2H5NO/c1-14-5-11(13-7-14)9-4-8(6-15)2-3-10(9)12;1-6-2-4-7(5-3-6)8(9,10)11;1-2-8-5-6-9-4-3-7;1-2(3)4/h2-7H,12H2,1H3;2-5H,1H3;2-7H2,1H3;1H3,(H2,3,4).
What are the key properties of acetamide;4-amino-3-(1-methylimidazol-4-yl)benzaldehyde;2-(2-ethoxyethoxy)ethanamine;1-methyl-4-(trifluoromethyl)benzene?
acetamide;4-amino-3-(1-methylimidazol-4-yl)benzaldehyde;2-(2-ethoxyethoxy)ethanamine;1-methyl-4-(trifluoromethyl)benzene has a molecular weight of 553.63 g/mol, XLogP of 3.99, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetamide;4-amino-3-(1-methylimidazol-4-yl)benzaldehyde;2-(2-ethoxyethoxy)ethanamine;1-methyl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 163393880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).