2-(2-amino-5-methoxy-4-phenylmethoxyphenyl)-2-(4-cyanoanilino)acetate

C23H20N3O4- — CID 22039774

IUPAC2-(2-amino-5-methoxy-4-phenylmethoxyphenyl)-2-(4-cyanoanilino)acetate
SMILESCOc1cc(C(Nc2ccc(C#N)cc2)C(=O)[O-])c(N)cc1OCc1ccccc1
InChIInChI=1S/C23H21N3O4/c1-29-20-11-18(19(25)12-21(20)30-14-16-5-3-2-4-6-16)22(23(27)28)26-17-9-7-15(13-24)8-10-17/h2-12,22,26H,14,25H2,1H3,(H,27,28)/p-1
InChIKeyDCZVMFZCOUAYKX-UHFFFAOYSA-M
MW402.43 g/mol
LogP2.63
Rot. Bonds8

About 2-(2-amino-5-methoxy-4-phenylmethoxyphenyl)-2-(4-cyanoanilino)acetate

2-(2-amino-5-methoxy-4-phenylmethoxyphenyl)-2-(4-cyanoanilino)acetate (PubChem CID 22039774) has the molecular formula C23H20N3O4- and a molecular weight of 402.43 g/mol. Its IUPAC name is 2-(2-amino-5-methoxy-4-phenylmethoxyphenyl)-2-(4-cyanoanilino)acetate.

Molecular Properties

Compound Name2-(2-amino-5-methoxy-4-phenylmethoxyphenyl)-2-(4-cyanoanilino)acetate
PubChem CID22039774
Molecular FormulaC23H20N3O4-
Molecular Weight402.43 g/mol
Exact Mass402.15
IUPAC Name2-(2-amino-5-methoxy-4-phenylmethoxyphenyl)-2-(4-cyanoanilino)acetate
SMILESCOc1cc(C(Nc2ccc(C#N)cc2)C(=O)[O-])c(N)cc1OCc1ccccc1
InChIInChI=1S/C23H21N3O4/c1-29-20-11-18(19(25)12-21(20)30-14-16-5-3-2-4-6-16)22(23(27)28)26-17-9-7-15(13-24)8-10-17/h2-12,22,26H,14,25H2,1H3,(H,27,28)/p-1
InChIKeyDCZVMFZCOUAYKX-UHFFFAOYSA-M
XLogP2.63
TPSA120.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-benzyl-2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)acetamide
CID 70003619
N-benzyl-2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanimidate;trifluoroborane
CID 22038882
2-(4-cyanoanilino)-N-cyclopentyl-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide
CID 70004150
2-(4-cyanoanilino)-2-(3,4-dimethoxyphenyl)acetate
CID 22040045
benzyl 2-(4-cyanoanilino)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate
CID 70004559
2-(4-amino-3-ethoxyphenyl)-2-(4-cyanoanilino)acetate
CID 22039322
3-[[2-(4-cyanoanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]benzoic acid
CID 23283388
2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-thiophen-3-ylphenyl)acetate
CID 22039462
4-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,5-dimethoxyphenoxy]butanoic acid
CID 23283390
4-[[2-(1,3-dioxoisoindol-2-yl)-1-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)ethyl]amino]benzonitrile
CID 22351312
2-(2-bromo-4,5-dimethoxyphenyl)-2-(4-cyanoanilino)acetic acid
CID 22039511
3-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,5-dimethoxyphenyl]propanoic acid
CID 70004176

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-methoxy-4-phenylmethoxyphenyl)-2-(4-cyanoanilino)acetate?
The IUPAC name of 2-(2-amino-5-methoxy-4-phenylmethoxyphenyl)-2-(4-cyanoanilino)acetate (CID 22039774) is 2-(2-amino-5-methoxy-4-phenylmethoxyphenyl)-2-(4-cyanoanilino)acetate.
What is the SMILES notation for 2-(2-amino-5-methoxy-4-phenylmethoxyphenyl)-2-(4-cyanoanilino)acetate?
The canonical SMILES for 2-(2-amino-5-methoxy-4-phenylmethoxyphenyl)-2-(4-cyanoanilino)acetate is COc1cc(C(Nc2ccc(C#N)cc2)C(=O)[O-])c(N)cc1OCc1ccccc1.
What is the InChIKey of 2-(2-amino-5-methoxy-4-phenylmethoxyphenyl)-2-(4-cyanoanilino)acetate?
The InChIKey is DCZVMFZCOUAYKX-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H21N3O4/c1-29-20-11-18(19(25)12-21(20)30-14-16-5-3-2-4-6-16)22(23(27)28)26-17-9-7-15(13-24)8-10-17/h2-12,22,26H,14,25H2,1H3,(H,27,28)/p-1.
What are the key properties of 2-(2-amino-5-methoxy-4-phenylmethoxyphenyl)-2-(4-cyanoanilino)acetate?
2-(2-amino-5-methoxy-4-phenylmethoxyphenyl)-2-(4-cyanoanilino)acetate has a molecular weight of 402.43 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-methoxy-4-phenylmethoxyphenyl)-2-(4-cyanoanilino)acetate is sourced from PubChem (CID 22039774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).