3-aminoprop-1-en-2-yl N-[2-(1-benzofuran-2-ylmethylamino)-2-oxoethyl]-8-methoxy-2-(trifluoromethyl)quinoline-5-carboximidate

C26H23F3N4O4 — CID 70330034

IUPAC3-aminoprop-1-en-2-yl N-[2-(1-benzofuran-2-ylmethylamino)-2-oxoethyl]-8-methoxy-2-(trifluoromethyl)quinoline-5-carboximidate
SMILESC=C(CN)O/C(=N\CC(=O)NCc1cc2ccccc2o1)c1ccc(OC)c2nc(C(F)(F)F)ccc12
InChIInChI=1S/C26H23F3N4O4/c1-15(12-30)36-25(32-14-23(34)31-13-17-11-16-5-3-4-6-20(16)37-17)19-7-9-21(35-2)24-18(19)8-10-22(33-24)26(27,28)29/h3-11H,1,12-14,30H2,2H3,(H,31,34)/b32-25-
InChIKeySASRWHKVUNTUBO-MKCFTUBBSA-N
MW512.49 g/mol
LogP4.56
Rot. Bonds8

About 3-aminoprop-1-en-2-yl N-[2-(1-benzofuran-2-ylmethylamino)-2-oxoethyl]-8-methoxy-2-(trifluoromethyl)quinoline-5-carboximidate

3-aminoprop-1-en-2-yl N-[2-(1-benzofuran-2-ylmethylamino)-2-oxoethyl]-8-methoxy-2-(trifluoromethyl)quinoline-5-carboximidate (PubChem CID 70330034) has the molecular formula C26H23F3N4O4 and a molecular weight of 512.49 g/mol. Its IUPAC name is 3-aminoprop-1-en-2-yl N-[2-(1-benzofuran-2-ylmethylamino)-2-oxoethyl]-8-methoxy-2-(trifluoromethyl)quinoline-5-carboximidate.

Molecular Properties

Compound Name3-aminoprop-1-en-2-yl N-[2-(1-benzofuran-2-ylmethylamino)-2-oxoethyl]-8-methoxy-2-(trifluoromethyl)quinoline-5-carboximidate
PubChem CID70330034
Molecular FormulaC26H23F3N4O4
Molecular Weight512.49 g/mol
Exact Mass512.17
IUPAC Name3-aminoprop-1-en-2-yl N-[2-(1-benzofuran-2-ylmethylamino)-2-oxoethyl]-8-methoxy-2-(trifluoromethyl)quinoline-5-carboximidate
SMILESC=C(CN)O/C(=N\CC(=O)NCc1cc2ccccc2o1)c1ccc(OC)c2nc(C(F)(F)F)ccc12
InChIInChI=1S/C26H23F3N4O4/c1-15(12-30)36-25(32-14-23(34)31-13-17-11-16-5-3-4-6-20(16)37-17)19-7-9-21(35-2)24-18(19)8-10-22(33-24)26(27,28)29/h3-11H,1,12-14,30H2,2H3,(H,31,34)/b32-25-
InChIKeySASRWHKVUNTUBO-MKCFTUBBSA-N
XLogP4.56
TPSA111.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.49
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]propan-1-one
CID 59336016
methyl N-[(E)-4-aminobut-2-en-2-yl]-8-methoxy-2-(trifluoromethyl)quinoline-5-carboximidate
CID 143146723
1-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-2-methylpropan-1-one
CID 70886528
methyl N-[(E)-4-amino-1-[[2-(dipropylamino)-3-pyridinyl]methylamino]-1-oxobut-2-en-2-yl]-8-methoxy-2-(trifluoromethyl)quinoline-5-carboximidate
CID 143146591
2-(aminomethyl)-N-[(2-fluoro-6-methylphenyl)methyl]-5-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]furan-3-carboxamide
CID 70329548
5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
CID 143146663
N-(1-hydroxy-3-methyl-2-pyridinylidene)-8-methoxy-2-(trifluoromethyl)quinoline-5-carboxamide
CID 54564615
5-ethyl-8-methoxy-2-(trifluoromethyl)quinoline
CID 143627564
ethane;5-ethyl-8-methoxy-2-(trifluoromethyl)quinoline
CID 143627563
1-(1-benzofuran-2-ylmethyl)-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377288
N-[2-(1-benzofuran-2-ylmethylamino)-2-oxoethyl]benzamide
CID 87018603
N-(1-benzofuran-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 86994462

Frequently Asked Questions

What is the IUPAC name of 3-aminoprop-1-en-2-yl N-[2-(1-benzofuran-2-ylmethylamino)-2-oxoethyl]-8-methoxy-2-(trifluoromethyl)quinoline-5-carboximidate?
The IUPAC name of 3-aminoprop-1-en-2-yl N-[2-(1-benzofuran-2-ylmethylamino)-2-oxoethyl]-8-methoxy-2-(trifluoromethyl)quinoline-5-carboximidate (CID 70330034) is 3-aminoprop-1-en-2-yl N-[2-(1-benzofuran-2-ylmethylamino)-2-oxoethyl]-8-methoxy-2-(trifluoromethyl)quinoline-5-carboximidate.
What is the SMILES notation for 3-aminoprop-1-en-2-yl N-[2-(1-benzofuran-2-ylmethylamino)-2-oxoethyl]-8-methoxy-2-(trifluoromethyl)quinoline-5-carboximidate?
The canonical SMILES for 3-aminoprop-1-en-2-yl N-[2-(1-benzofuran-2-ylmethylamino)-2-oxoethyl]-8-methoxy-2-(trifluoromethyl)quinoline-5-carboximidate is C=C(CN)O/C(=N\CC(=O)NCc1cc2ccccc2o1)c1ccc(OC)c2nc(C(F)(F)F)ccc12.
What is the InChIKey of 3-aminoprop-1-en-2-yl N-[2-(1-benzofuran-2-ylmethylamino)-2-oxoethyl]-8-methoxy-2-(trifluoromethyl)quinoline-5-carboximidate?
The InChIKey is SASRWHKVUNTUBO-MKCFTUBBSA-N. The full InChI is InChI=1S/C26H23F3N4O4/c1-15(12-30)36-25(32-14-23(34)31-13-17-11-16-5-3-4-6-20(16)37-17)19-7-9-21(35-2)24-18(19)8-10-22(33-24)26(27,28)29/h3-11H,1,12-14,30H2,2H3,(H,31,34)/b32-25-.
What are the key properties of 3-aminoprop-1-en-2-yl N-[2-(1-benzofuran-2-ylmethylamino)-2-oxoethyl]-8-methoxy-2-(trifluoromethyl)quinoline-5-carboximidate?
3-aminoprop-1-en-2-yl N-[2-(1-benzofuran-2-ylmethylamino)-2-oxoethyl]-8-methoxy-2-(trifluoromethyl)quinoline-5-carboximidate has a molecular weight of 512.49 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminoprop-1-en-2-yl N-[2-(1-benzofuran-2-ylmethylamino)-2-oxoethyl]-8-methoxy-2-(trifluoromethyl)quinoline-5-carboximidate is sourced from PubChem (CID 70330034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).