2-[N-[3-amino-2-[(4-fluorophenyl)iminomethyl]but-2-enoyl]-3-cyano-4-(2,2-dimethylpropoxy)anilino]ethyl acetate

C27H31FN4O4 — CID 154529698

IUPAC2-[N-[3-amino-2-[(4-fluorophenyl)iminomethyl]but-2-enoyl]-3-cyano-4-(2,2-dimethylpropoxy)anilino]ethyl acetate
SMILESCC(=O)OCCN(C(=O)C(/C=N/c1ccc(F)cc1)=C(C)N)c1ccc(OCC(C)(C)C)c(C#N)c1
InChIInChI=1S/C27H31FN4O4/c1-18(30)24(16-31-22-8-6-21(28)7-9-22)26(34)32(12-13-35-19(2)33)23-10-11-25(20(14-23)15-29)36-17-27(3,4)5/h6-11,14,16H,12-13,17,30H2,1-5H3/b24-18?,31-16+
InChIKeyDKYWVFLDVNMGDO-CVEAJQSGSA-N
MW494.57 g/mol
LogP4.65
Rot. Bonds9

About 2-[N-[3-amino-2-[(4-fluorophenyl)iminomethyl]but-2-enoyl]-3-cyano-4-(2,2-dimethylpropoxy)anilino]ethyl acetate

2-[N-[3-amino-2-[(4-fluorophenyl)iminomethyl]but-2-enoyl]-3-cyano-4-(2,2-dimethylpropoxy)anilino]ethyl acetate (PubChem CID 154529698) has the molecular formula C27H31FN4O4 and a molecular weight of 494.57 g/mol. Its IUPAC name is 2-[N-[3-amino-2-[(4-fluorophenyl)iminomethyl]but-2-enoyl]-3-cyano-4-(2,2-dimethylpropoxy)anilino]ethyl acetate.

Molecular Properties

Compound Name2-[N-[3-amino-2-[(4-fluorophenyl)iminomethyl]but-2-enoyl]-3-cyano-4-(2,2-dimethylpropoxy)anilino]ethyl acetate
PubChem CID154529698
Molecular FormulaC27H31FN4O4
Molecular Weight494.57 g/mol
Exact Mass494.23
IUPAC Name2-[N-[3-amino-2-[(4-fluorophenyl)iminomethyl]but-2-enoyl]-3-cyano-4-(2,2-dimethylpropoxy)anilino]ethyl acetate
SMILESCC(=O)OCCN(C(=O)C(/C=N/c1ccc(F)cc1)=C(C)N)c1ccc(OCC(C)(C)C)c(C#N)c1
InChIInChI=1S/C27H31FN4O4/c1-18(30)24(16-31-22-8-6-21(28)7-9-22)26(34)32(12-13-35-19(2)33)23-10-11-25(20(14-23)15-29)36-17-27(3,4)5/h6-11,14,16H,12-13,17,30H2,1-5H3/b24-18?,31-16+
InChIKeyDKYWVFLDVNMGDO-CVEAJQSGSA-N
XLogP4.65
TPSA118.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[(3-acetamido-2-oxochromen-6-yl)amino]-2-cyanoprop-2-enoate
CID 2798719
Ethyl 3-[(3-acetamido-2-oxochromen-6-yl)amino]-2-cyanoprop-2-enoate
CID 4562524
N-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-1-(4-fluorophenyl)-1,3-dimethylpyrazol-1-ium-4-carboxamide
CID 17928350
2-[2-[4-Amino-1-methyl-5-(methyliminomethyl)-6-oxo-3-pyridinyl]-4-(ethylsulfanylamino)phenoxy]-5-fluorobenzonitrile
CID 134512248
4-Amino-5-[5-amino-2-(2,4-difluorophenoxy)phenyl]-1-methyl-3-(methyliminomethyl)pyridin-2-one
CID 134512364
4-[4-Amino-2-[4-amino-1-methyl-5-(methyliminomethyl)-6-oxo-3-pyridinyl]phenoxy]-3-fluorobenzonitrile
CID 134512460
4-Amino-5-[5-amino-2-(2,4-difluorophenoxy)phenyl]-3-(ethyliminomethyl)-1-methylpyridin-2-one
CID 134512492
4-Amino-5-[5-amino-2-(2,4-difluorophenoxy)phenyl]-3-(2-methoxyethyliminomethyl)-1-methylpyridin-2-one
CID 134512650
[(E)-2-[carboxymethyl-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]carbamoyl]-3-iminobut-1-enyl]-(2,4-difluorophenyl)azanium
CID 142010213
2-[3-cyano-4-(2,2-dimethylpropoxy)-N-[2-[(4-fluoroanilino)methyl]-3-iminobutanoyl]anilino]ethyl acetate
CID 142010259
[(E)-3-[N-(carboxymethyl)-3-cyano-4-(2,2-dimethylpropoxy)anilino]-2-methanimidoyl-3-oxoprop-1-enyl]-(4-fluorophenyl)azanium
CID 142010262
2-[N-[3-amino-2-[(4-fluorophenyl)iminomethyl]prop-2-enoyl]-3-cyano-4-(2,2-dimethylpropoxy)anilino]acetic acid
CID 142010263

Frequently Asked Questions

What is the IUPAC name of 2-[N-[3-amino-2-[(4-fluorophenyl)iminomethyl]but-2-enoyl]-3-cyano-4-(2,2-dimethylpropoxy)anilino]ethyl acetate?
The IUPAC name of 2-[N-[3-amino-2-[(4-fluorophenyl)iminomethyl]but-2-enoyl]-3-cyano-4-(2,2-dimethylpropoxy)anilino]ethyl acetate (CID 154529698) is 2-[N-[3-amino-2-[(4-fluorophenyl)iminomethyl]but-2-enoyl]-3-cyano-4-(2,2-dimethylpropoxy)anilino]ethyl acetate.
What is the SMILES notation for 2-[N-[3-amino-2-[(4-fluorophenyl)iminomethyl]but-2-enoyl]-3-cyano-4-(2,2-dimethylpropoxy)anilino]ethyl acetate?
The canonical SMILES for 2-[N-[3-amino-2-[(4-fluorophenyl)iminomethyl]but-2-enoyl]-3-cyano-4-(2,2-dimethylpropoxy)anilino]ethyl acetate is CC(=O)OCCN(C(=O)C(/C=N/c1ccc(F)cc1)=C(C)N)c1ccc(OCC(C)(C)C)c(C#N)c1.
What is the InChIKey of 2-[N-[3-amino-2-[(4-fluorophenyl)iminomethyl]but-2-enoyl]-3-cyano-4-(2,2-dimethylpropoxy)anilino]ethyl acetate?
The InChIKey is DKYWVFLDVNMGDO-CVEAJQSGSA-N. The full InChI is InChI=1S/C27H31FN4O4/c1-18(30)24(16-31-22-8-6-21(28)7-9-22)26(34)32(12-13-35-19(2)33)23-10-11-25(20(14-23)15-29)36-17-27(3,4)5/h6-11,14,16H,12-13,17,30H2,1-5H3/b24-18?,31-16+.
What are the key properties of 2-[N-[3-amino-2-[(4-fluorophenyl)iminomethyl]but-2-enoyl]-3-cyano-4-(2,2-dimethylpropoxy)anilino]ethyl acetate?
2-[N-[3-amino-2-[(4-fluorophenyl)iminomethyl]but-2-enoyl]-3-cyano-4-(2,2-dimethylpropoxy)anilino]ethyl acetate has a molecular weight of 494.57 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[3-amino-2-[(4-fluorophenyl)iminomethyl]but-2-enoyl]-3-cyano-4-(2,2-dimethylpropoxy)anilino]ethyl acetate is sourced from PubChem (CID 154529698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).