2-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,6-dimethylphenoxy]acetate

C26H24N3O4- — CID 23283305

IUPAC2-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,6-dimethylphenoxy]acetate
SMILESCc1cc(C)c(OCC(=O)[O-])c(C(Nc2ccc(C#N)cc2)C(=O)NCc2ccccc2)c1
InChIInChI=1S/C26H25N3O4/c1-17-12-18(2)25(33-16-23(30)31)22(13-17)24(29-21-10-8-19(14-27)9-11-21)26(32)28-15-20-6-4-3-5-7-20/h3-13,24,29H,15-16H2,1-2H3,(H,28,32)(H,30,31)/p-1
InChIKeyHXPJRHVBZDCQGG-UHFFFAOYSA-M
MW442.50 g/mol
LogP2.77
Rot. Bonds9

About 2-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,6-dimethylphenoxy]acetate

2-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,6-dimethylphenoxy]acetate (PubChem CID 23283305) has the molecular formula C26H24N3O4- and a molecular weight of 442.50 g/mol. Its IUPAC name is 2-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,6-dimethylphenoxy]acetate.

Molecular Properties

Compound Name2-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,6-dimethylphenoxy]acetate
PubChem CID23283305
Molecular FormulaC26H24N3O4-
Molecular Weight442.50 g/mol
Exact Mass442.18
IUPAC Name2-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,6-dimethylphenoxy]acetate
SMILESCc1cc(C)c(OCC(=O)[O-])c(C(Nc2ccc(C#N)cc2)C(=O)NCc2ccccc2)c1
InChIInChI=1S/C26H25N3O4/c1-17-12-18(2)25(33-16-23(30)31)22(13-17)24(29-21-10-8-19(14-27)9-11-21)26(32)28-15-20-6-4-3-5-7-20/h3-13,24,29H,15-16H2,1-2H3,(H,28,32)(H,30,31)/p-1
InChIKeyHXPJRHVBZDCQGG-UHFFFAOYSA-M
XLogP2.77
TPSA114.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,6-dimethylphenoxy]acetate with MolForge

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Related Compounds

(2S)-N-benzyl-2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)acetamide
CID 70003619
4-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,5-dimethoxyphenoxy]butanoic acid
CID 23283390
3-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,5-dimethoxyphenyl]propanoic acid
CID 70004176
N-benzyl-2-(4-cyanoanilino)-2-(3-methoxy-4-prop-2-enoxyphenyl)acetamide
CID 23283338
N-benzyl-2-(4-cyanoanilino)-2-[3-methoxy-4-[(3-phenoxyphenyl)methoxy]phenyl]acetamide
CID 23283646
N-benzyl-2-(4-cyanoanilino)-2-[3-methoxy-4-(quinolin-7-ylmethoxy)phenyl]acetamide
CID 23283528
(2S)-N-benzyl-2-(4-cyanoanilino)-2-[3-methoxy-4-(quinolin-7-ylmethoxy)phenyl]acetamide
CID 70004084
2-(4-cyanoanilino)-2-[2-(2-hydroxyethoxy)-5-methyl-3-propylphenyl]acetate
CID 22039740
2-(2-amino-5-methoxy-4-phenylmethoxyphenyl)-2-(4-cyanoanilino)acetate
CID 22039774
ethyl (2S)-2-anilino-2-(4-cyanophenyl)acetate
CID 86338761
(4-cyanophenyl)methyl 2-(2,4,6-trimethylphenoxy)acetate
CID 7997786
(2R)-N-benzyl-2-(4-cyano-2-methoxyphenoxy)propanamide
CID 7681327

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,6-dimethylphenoxy]acetate?
The IUPAC name of 2-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,6-dimethylphenoxy]acetate (CID 23283305) is 2-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,6-dimethylphenoxy]acetate.
What is the SMILES notation for 2-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,6-dimethylphenoxy]acetate?
The canonical SMILES for 2-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,6-dimethylphenoxy]acetate is Cc1cc(C)c(OCC(=O)[O-])c(C(Nc2ccc(C#N)cc2)C(=O)NCc2ccccc2)c1.
What is the InChIKey of 2-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,6-dimethylphenoxy]acetate?
The InChIKey is HXPJRHVBZDCQGG-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H25N3O4/c1-17-12-18(2)25(33-16-23(30)31)22(13-17)24(29-21-10-8-19(14-27)9-11-21)26(32)28-15-20-6-4-3-5-7-20/h3-13,24,29H,15-16H2,1-2H3,(H,28,32)(H,30,31)/p-1.
What are the key properties of 2-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,6-dimethylphenoxy]acetate?
2-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,6-dimethylphenoxy]acetate has a molecular weight of 442.50 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,6-dimethylphenoxy]acetate is sourced from PubChem (CID 23283305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).