[(E)-3-[N-(carboxymethyl)-3-cyano-4-(2,2-dimethylpropoxy)anilino]-2-methanimidoyl-3-oxoprop-1-enyl]-(4-fluorophenyl)azanium

C24H26FN4O4+ — CID 142010262

IUPAC[(E)-3-[N-(carboxymethyl)-3-cyano-4-(2,2-dimethylpropoxy)anilino]-2-methanimidoyl-3-oxoprop-1-enyl]-(4-fluorophenyl)azanium
SMILES[H]/N=C/C(=C\[NH2+]c1ccc(F)cc1)C(=O)N(CC(=O)O)c1ccc(OCC(C)(C)C)c(C#N)c1
InChIInChI=1S/C24H25FN4O4/c1-24(2,3)15-33-21-9-8-20(10-16(21)11-26)29(14-22(30)31)23(32)17(12-27)13-28-19-6-4-18(25)5-7-19/h4-10,12-13,27-28H,14-15H2,1-3H3,(H,30,31)/p+1/b17-13+,27-12+
InChIKeyRXTWEKWLCXHUBP-RPYCCBOQSA-O
MW453.49 g/mol
LogP2.97
Rot. Bonds9

About [(E)-3-[N-(carboxymethyl)-3-cyano-4-(2,2-dimethylpropoxy)anilino]-2-methanimidoyl-3-oxoprop-1-enyl]-(4-fluorophenyl)azanium

[(E)-3-[N-(carboxymethyl)-3-cyano-4-(2,2-dimethylpropoxy)anilino]-2-methanimidoyl-3-oxoprop-1-enyl]-(4-fluorophenyl)azanium (PubChem CID 142010262) has the molecular formula C24H26FN4O4+ and a molecular weight of 453.49 g/mol. Its IUPAC name is [(E)-3-[N-(carboxymethyl)-3-cyano-4-(2,2-dimethylpropoxy)anilino]-2-methanimidoyl-3-oxoprop-1-enyl]-(4-fluorophenyl)azanium.

Molecular Properties

Compound Name[(E)-3-[N-(carboxymethyl)-3-cyano-4-(2,2-dimethylpropoxy)anilino]-2-methanimidoyl-3-oxoprop-1-enyl]-(4-fluorophenyl)azanium
PubChem CID142010262
Molecular FormulaC24H26FN4O4+
Molecular Weight453.49 g/mol
Exact Mass453.19
IUPAC Name[(E)-3-[N-(carboxymethyl)-3-cyano-4-(2,2-dimethylpropoxy)anilino]-2-methanimidoyl-3-oxoprop-1-enyl]-(4-fluorophenyl)azanium
SMILES[H]/N=C/C(=C\[NH2+]c1ccc(F)cc1)C(=O)N(CC(=O)O)c1ccc(OCC(C)(C)C)c(C#N)c1
InChIInChI=1S/C24H25FN4O4/c1-24(2,3)15-33-21-9-8-20(10-16(21)11-26)29(14-22(30)31)23(32)17(12-27)13-28-19-6-4-18(25)5-7-19/h4-10,12-13,27-28H,14-15H2,1-3H3,(H,30,31)/p+1/b17-13+,27-12+
InChIKeyRXTWEKWLCXHUBP-RPYCCBOQSA-O
XLogP2.97
TPSA131.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-cyano-4-(2,2-dimethylpropoxy)-N-[2-[(4-fluoroanilino)methyl]-3-iminobutanoyl]anilino]ethyl acetate
CID 142010259
4-[3-cyano-4-(2,2-dimethylpropoxy)anilino]butanoic acid
CID 22228170
ethyl 2-[N-[3-amino-2-[(3-methylphenyl)iminomethyl]but-2-enoyl]-3-cyano-4-(2,2-dimethylpropoxy)anilino]acetate
CID 142010268
2-[3-cyano-4-(2,2-dimethylpropoxy)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]butanoic acid
CID 22228079
2-[2-(dimethylamino)-2-methylpropoxy]-5-fluorobenzonitrile
CID 79679477
2-amino-N-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-4-(4-fluorophenyl)iminopent-2-enamide
CID 154529689
2-[3-cyano-4-(2,2-dimethylpropoxy)anilino]ethyl acetate
CID 21018334
tert-butyl 2-(N-acetyl-2-cyano-5-fluoroanilino)acetate
CID 19360270
4-[1-amino-2-(2,6-dimethyl-4-pyridinyl)-3-iminoprop-1-enyl]-2-[(4-fluorophenyl)methoxy]benzonitrile
CID 174078454
1-(4-fluorophenyl)-2-iminoethanone
CID 57035485
2-but-2-ynoxy-5-fluorobenzonitrile
CID 102342820
2-[3-cyano-N-[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-4-(4-hydroxypiperidin-1-yl)anilino]acetic acid
CID 21018331

Frequently Asked Questions

What is the IUPAC name of [(E)-3-[N-(carboxymethyl)-3-cyano-4-(2,2-dimethylpropoxy)anilino]-2-methanimidoyl-3-oxoprop-1-enyl]-(4-fluorophenyl)azanium?
The IUPAC name of [(E)-3-[N-(carboxymethyl)-3-cyano-4-(2,2-dimethylpropoxy)anilino]-2-methanimidoyl-3-oxoprop-1-enyl]-(4-fluorophenyl)azanium (CID 142010262) is [(E)-3-[N-(carboxymethyl)-3-cyano-4-(2,2-dimethylpropoxy)anilino]-2-methanimidoyl-3-oxoprop-1-enyl]-(4-fluorophenyl)azanium.
What is the SMILES notation for [(E)-3-[N-(carboxymethyl)-3-cyano-4-(2,2-dimethylpropoxy)anilino]-2-methanimidoyl-3-oxoprop-1-enyl]-(4-fluorophenyl)azanium?
The canonical SMILES for [(E)-3-[N-(carboxymethyl)-3-cyano-4-(2,2-dimethylpropoxy)anilino]-2-methanimidoyl-3-oxoprop-1-enyl]-(4-fluorophenyl)azanium is [H]/N=C/C(=C\[NH2+]c1ccc(F)cc1)C(=O)N(CC(=O)O)c1ccc(OCC(C)(C)C)c(C#N)c1.
What is the InChIKey of [(E)-3-[N-(carboxymethyl)-3-cyano-4-(2,2-dimethylpropoxy)anilino]-2-methanimidoyl-3-oxoprop-1-enyl]-(4-fluorophenyl)azanium?
The InChIKey is RXTWEKWLCXHUBP-RPYCCBOQSA-O. The full InChI is InChI=1S/C24H25FN4O4/c1-24(2,3)15-33-21-9-8-20(10-16(21)11-26)29(14-22(30)31)23(32)17(12-27)13-28-19-6-4-18(25)5-7-19/h4-10,12-13,27-28H,14-15H2,1-3H3,(H,30,31)/p+1/b17-13+,27-12+.
What are the key properties of [(E)-3-[N-(carboxymethyl)-3-cyano-4-(2,2-dimethylpropoxy)anilino]-2-methanimidoyl-3-oxoprop-1-enyl]-(4-fluorophenyl)azanium?
[(E)-3-[N-(carboxymethyl)-3-cyano-4-(2,2-dimethylpropoxy)anilino]-2-methanimidoyl-3-oxoprop-1-enyl]-(4-fluorophenyl)azanium has a molecular weight of 453.49 g/mol, XLogP of 2.97, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-[N-(carboxymethyl)-3-cyano-4-(2,2-dimethylpropoxy)anilino]-2-methanimidoyl-3-oxoprop-1-enyl]-(4-fluorophenyl)azanium is sourced from PubChem (CID 142010262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).