ethyl 2-(4-cyanoanilino)-2-(3-methoxy-5-prop-1-enylphenyl)acetate

C21H22N2O3 — CID 139927809

IUPACethyl 2-(4-cyanoanilino)-2-(3-methoxy-5-prop-1-enylphenyl)acetate
SMILESCC=Cc1cc(OC)cc(C(Nc2ccc(C#N)cc2)C(=O)OCC)c1
InChIInChI=1S/C21H22N2O3/c1-4-6-16-11-17(13-19(12-16)25-3)20(21(24)26-5-2)23-18-9-7-15(14-22)8-10-18/h4,6-13,20,23H,5H2,1-3H3
InChIKeyHHKLRLKAOVKUQC-UHFFFAOYSA-N
MW350.42 g/mol
LogP4.32
Rot. Bonds7

About ethyl 2-(4-cyanoanilino)-2-(3-methoxy-5-prop-1-enylphenyl)acetate

ethyl 2-(4-cyanoanilino)-2-(3-methoxy-5-prop-1-enylphenyl)acetate (PubChem CID 139927809) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is ethyl 2-(4-cyanoanilino)-2-(3-methoxy-5-prop-1-enylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-cyanoanilino)-2-(3-methoxy-5-prop-1-enylphenyl)acetate
PubChem CID139927809
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Nameethyl 2-(4-cyanoanilino)-2-(3-methoxy-5-prop-1-enylphenyl)acetate
SMILESCC=Cc1cc(OC)cc(C(Nc2ccc(C#N)cc2)C(=O)OCC)c1
InChIInChI=1S/C21H22N2O3/c1-4-6-16-11-17(13-19(12-16)25-3)20(21(24)26-5-2)23-18-9-7-15(14-22)8-10-18/h4,6-13,20,23H,5H2,1-3H3
InChIKeyHHKLRLKAOVKUQC-UHFFFAOYSA-N
XLogP4.32
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-Carbamimidoylphenyl)amino]-2-[3-ethyl-5-(oxan-4-yloxy)phenyl]acetic acid
CID 22038750
2-[(4-Carbamimidoylphenyl)amino]-2-(3-ethoxy-5-phenylphenyl)acetic acid
CID 22039678
2-[(4-Carbamimidoylphenyl)amino]-2-[3-ethenyl-5-(oxan-4-yloxy)phenyl]acetic acid
CID 23646454
Methyl (4-methoxyanilino)(phenyl)acetate
CID 353880
(2r)-({4-[amino(Imino)methyl]phenyl}amino){3-[3-(Dimethylamino)-2,2-Dimethylpropoxy]-5-Ethylphenyl}acetic Acid
CID 9823803
Ethyl 2-(3,5-difluorophenyl)-2-(4-methoxyanilino)acetate
CID 102078704
Propan-2-yl 2-(4-fluorophenyl)-2-(4-methoxyanilino)acetate
CID 135053930
ethyl 2-(3,5-diethoxyphenyl)-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]acetate
CID 44405419
methyl (2S)-2-(4-methoxyanilino)-2-phenylacetate
CID 11184825
Ethyl 2-[(4-methoxyphenyl)amino]-2-phenylacetate
CID 13004504
Methyl 2-(4-methoxyanilino)-2-(4-methylphenyl)acetate
CID 60991897
Propan-2-yl 2-(4-methoxyanilino)-2-phenylacetate
CID 102078698

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-cyanoanilino)-2-(3-methoxy-5-prop-1-enylphenyl)acetate?
The IUPAC name of ethyl 2-(4-cyanoanilino)-2-(3-methoxy-5-prop-1-enylphenyl)acetate (CID 139927809) is ethyl 2-(4-cyanoanilino)-2-(3-methoxy-5-prop-1-enylphenyl)acetate.
What is the SMILES notation for ethyl 2-(4-cyanoanilino)-2-(3-methoxy-5-prop-1-enylphenyl)acetate?
The canonical SMILES for ethyl 2-(4-cyanoanilino)-2-(3-methoxy-5-prop-1-enylphenyl)acetate is CC=Cc1cc(OC)cc(C(Nc2ccc(C#N)cc2)C(=O)OCC)c1.
What is the InChIKey of ethyl 2-(4-cyanoanilino)-2-(3-methoxy-5-prop-1-enylphenyl)acetate?
The InChIKey is HHKLRLKAOVKUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-4-6-16-11-17(13-19(12-16)25-3)20(21(24)26-5-2)23-18-9-7-15(14-22)8-10-18/h4,6-13,20,23H,5H2,1-3H3.
What are the key properties of ethyl 2-(4-cyanoanilino)-2-(3-methoxy-5-prop-1-enylphenyl)acetate?
ethyl 2-(4-cyanoanilino)-2-(3-methoxy-5-prop-1-enylphenyl)acetate has a molecular weight of 350.42 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-cyanoanilino)-2-(3-methoxy-5-prop-1-enylphenyl)acetate is sourced from PubChem (CID 139927809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).