2-[N-[3-amino-2-[(4-fluorophenyl)iminomethyl]prop-2-enoyl]-3-cyano-4-(2,2-dimethylpropoxy)anilino]acetic acid

C24H25FN4O4 — CID 142010263

IUPAC2-[N-[3-amino-2-[(4-fluorophenyl)iminomethyl]prop-2-enoyl]-3-cyano-4-(2,2-dimethylpropoxy)anilino]acetic acid
SMILESCC(C)(C)COc1ccc(N(CC(=O)O)C(=O)C(=CN)/C=N/c2ccc(F)cc2)cc1C#N
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/h4-10,12-13H,14-15,27H2,1-3H3,(H,30,31)/b17-12?,28-13+
InChIKeyAFOVXBDDYVLDMW-WNYQAYFISA-N
MW452.49 g/mol
LogP3.78
Rot. Bonds8

About 2-[N-[3-amino-2-[(4-fluorophenyl)iminomethyl]prop-2-enoyl]-3-cyano-4-(2,2-dimethylpropoxy)anilino]acetic acid

2-[N-[3-amino-2-[(4-fluorophenyl)iminomethyl]prop-2-enoyl]-3-cyano-4-(2,2-dimethylpropoxy)anilino]acetic acid (PubChem CID 142010263) has the molecular formula C24H25FN4O4 and a molecular weight of 452.49 g/mol. Its IUPAC name is 2-[N-[3-amino-2-[(4-fluorophenyl)iminomethyl]prop-2-enoyl]-3-cyano-4-(2,2-dimethylpropoxy)anilino]acetic acid.

Molecular Properties

Compound Name2-[N-[3-amino-2-[(4-fluorophenyl)iminomethyl]prop-2-enoyl]-3-cyano-4-(2,2-dimethylpropoxy)anilino]acetic acid
PubChem CID142010263
Molecular FormulaC24H25FN4O4
Molecular Weight452.49 g/mol
Exact Mass452.19
IUPAC Name2-[N-[3-amino-2-[(4-fluorophenyl)iminomethyl]prop-2-enoyl]-3-cyano-4-(2,2-dimethylpropoxy)anilino]acetic acid
SMILESCC(C)(C)COc1ccc(N(CC(=O)O)C(=O)C(=CN)/C=N/c2ccc(F)cc2)cc1C#N
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/h4-10,12-13H,14-15,27H2,1-3H3,(H,30,31)/b17-12?,28-13+
InChIKeyAFOVXBDDYVLDMW-WNYQAYFISA-N
XLogP3.78
TPSA129.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[N-[3-amino-2-[(4-fluorophenyl)iminomethyl]prop-2-enoyl]-3-cyano-4-(2,2-dimethylpropoxy)anilino]acetic acid?
The IUPAC name of 2-[N-[3-amino-2-[(4-fluorophenyl)iminomethyl]prop-2-enoyl]-3-cyano-4-(2,2-dimethylpropoxy)anilino]acetic acid (CID 142010263) is 2-[N-[3-amino-2-[(4-fluorophenyl)iminomethyl]prop-2-enoyl]-3-cyano-4-(2,2-dimethylpropoxy)anilino]acetic acid.
What is the SMILES notation for 2-[N-[3-amino-2-[(4-fluorophenyl)iminomethyl]prop-2-enoyl]-3-cyano-4-(2,2-dimethylpropoxy)anilino]acetic acid?
The canonical SMILES for 2-[N-[3-amino-2-[(4-fluorophenyl)iminomethyl]prop-2-enoyl]-3-cyano-4-(2,2-dimethylpropoxy)anilino]acetic acid is CC(C)(C)COc1ccc(N(CC(=O)O)C(=O)C(=CN)/C=N/c2ccc(F)cc2)cc1C#N.
What is the InChIKey of 2-[N-[3-amino-2-[(4-fluorophenyl)iminomethyl]prop-2-enoyl]-3-cyano-4-(2,2-dimethylpropoxy)anilino]acetic acid?
The InChIKey is AFOVXBDDYVLDMW-WNYQAYFISA-N. 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/h4-10,12-13H,14-15,27H2,1-3H3,(H,30,31)/b17-12?,28-13+.
What are the key properties of 2-[N-[3-amino-2-[(4-fluorophenyl)iminomethyl]prop-2-enoyl]-3-cyano-4-(2,2-dimethylpropoxy)anilino]acetic acid?
2-[N-[3-amino-2-[(4-fluorophenyl)iminomethyl]prop-2-enoyl]-3-cyano-4-(2,2-dimethylpropoxy)anilino]acetic acid has a molecular weight of 452.49 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[3-amino-2-[(4-fluorophenyl)iminomethyl]prop-2-enoyl]-3-cyano-4-(2,2-dimethylpropoxy)anilino]acetic acid is sourced from PubChem (CID 142010263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).