2-[3-cyano-4-(2,2-dimethylpropoxy)-N-[2-[(4-fluoroanilino)methyl]-3-iminobutanoyl]anilino]ethyl acetate

C27H33FN4O4 — CID 142010259

IUPAC2-[3-cyano-4-(2,2-dimethylpropoxy)-N-[2-[(4-fluoroanilino)methyl]-3-iminobutanoyl]anilino]ethyl acetate
SMILES[H]/N=C(\C)C(CNc1ccc(F)cc1)C(=O)N(CCOC(C)=O)c1ccc(OCC(C)(C)C)c(C#N)c1
InChIInChI=1S/C27H33FN4O4/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/h6-11,14,24,30-31H,12-13,16-17H2,1-5H3/b30-18+
InChIKeyBMGJTVVYQJFWOQ-UXHLAJHPSA-N
MW496.58 g/mol
LogP4.79
Rot. Bonds11

About 2-[3-cyano-4-(2,2-dimethylpropoxy)-N-[2-[(4-fluoroanilino)methyl]-3-iminobutanoyl]anilino]ethyl acetate

2-[3-cyano-4-(2,2-dimethylpropoxy)-N-[2-[(4-fluoroanilino)methyl]-3-iminobutanoyl]anilino]ethyl acetate (PubChem CID 142010259) has the molecular formula C27H33FN4O4 and a molecular weight of 496.58 g/mol. Its IUPAC name is 2-[3-cyano-4-(2,2-dimethylpropoxy)-N-[2-[(4-fluoroanilino)methyl]-3-iminobutanoyl]anilino]ethyl acetate.

Molecular Properties

Compound Name2-[3-cyano-4-(2,2-dimethylpropoxy)-N-[2-[(4-fluoroanilino)methyl]-3-iminobutanoyl]anilino]ethyl acetate
PubChem CID142010259
Molecular FormulaC27H33FN4O4
Molecular Weight496.58 g/mol
Exact Mass496.25
IUPAC Name2-[3-cyano-4-(2,2-dimethylpropoxy)-N-[2-[(4-fluoroanilino)methyl]-3-iminobutanoyl]anilino]ethyl acetate
SMILES[H]/N=C(\C)C(CNc1ccc(F)cc1)C(=O)N(CCOC(C)=O)c1ccc(OCC(C)(C)C)c(C#N)c1
InChIInChI=1S/C27H33FN4O4/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/h6-11,14,24,30-31H,12-13,16-17H2,1-5H3/b30-18+
InChIKeyBMGJTVVYQJFWOQ-UXHLAJHPSA-N
XLogP4.79
TPSA115.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.58
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-cyano-4-(2,2-dimethylpropoxy)anilino]ethyl acetate
CID 21018334
[(E)-3-[N-(carboxymethyl)-3-cyano-4-(2,2-dimethylpropoxy)anilino]-2-methanimidoyl-3-oxoprop-1-enyl]-(4-fluorophenyl)azanium
CID 142010262
2-amino-N-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-4-(4-fluorophenyl)iminopent-2-enamide
CID 154529689
4-[3-cyano-4-(2,2-dimethylpropoxy)anilino]butanoic acid
CID 22228170
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-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 4-acetamidobenzoate
CID 2640604
ethyl 2-[N-[3-amino-2-[(3-methylphenyl)iminomethyl]but-2-enoyl]-3-cyano-4-(2,2-dimethylpropoxy)anilino]acetate
CID 142010268
2-(4-bromo-2-cyanophenoxy)-N-(4-fluorophenyl)acetamide
CID 80611460
[(3R)-3-cyano-4-imino-2-oxopentyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 9363417
methyl 2-bromo-3-(3-cyano-4-fluoroanilino)propanoate
CID 103247896
N-[3-cyano-4-(2-methylpropoxy)phenyl]-2,2-dimethylpropanamide
CID 100751118

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-(2,2-dimethylpropoxy)-N-[2-[(4-fluoroanilino)methyl]-3-iminobutanoyl]anilino]ethyl acetate?
The IUPAC name of 2-[3-cyano-4-(2,2-dimethylpropoxy)-N-[2-[(4-fluoroanilino)methyl]-3-iminobutanoyl]anilino]ethyl acetate (CID 142010259) is 2-[3-cyano-4-(2,2-dimethylpropoxy)-N-[2-[(4-fluoroanilino)methyl]-3-iminobutanoyl]anilino]ethyl acetate.
What is the SMILES notation for 2-[3-cyano-4-(2,2-dimethylpropoxy)-N-[2-[(4-fluoroanilino)methyl]-3-iminobutanoyl]anilino]ethyl acetate?
The canonical SMILES for 2-[3-cyano-4-(2,2-dimethylpropoxy)-N-[2-[(4-fluoroanilino)methyl]-3-iminobutanoyl]anilino]ethyl acetate is [H]/N=C(\C)C(CNc1ccc(F)cc1)C(=O)N(CCOC(C)=O)c1ccc(OCC(C)(C)C)c(C#N)c1.
What is the InChIKey of 2-[3-cyano-4-(2,2-dimethylpropoxy)-N-[2-[(4-fluoroanilino)methyl]-3-iminobutanoyl]anilino]ethyl acetate?
The InChIKey is BMGJTVVYQJFWOQ-UXHLAJHPSA-N. The full InChI is InChI=1S/C27H33FN4O4/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/h6-11,14,24,30-31H,12-13,16-17H2,1-5H3/b30-18+.
What are the key properties of 2-[3-cyano-4-(2,2-dimethylpropoxy)-N-[2-[(4-fluoroanilino)methyl]-3-iminobutanoyl]anilino]ethyl acetate?
2-[3-cyano-4-(2,2-dimethylpropoxy)-N-[2-[(4-fluoroanilino)methyl]-3-iminobutanoyl]anilino]ethyl acetate has a molecular weight of 496.58 g/mol, XLogP of 4.79, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-(2,2-dimethylpropoxy)-N-[2-[(4-fluoroanilino)methyl]-3-iminobutanoyl]anilino]ethyl acetate is sourced from PubChem (CID 142010259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).