2-(4-cyanoanilino)-2-[3-ethoxy-5-(pyrrolidin-1-ylmethyl)phenyl]acetate

C22H24N3O3- — CID 22039618

IUPAC2-(4-cyanoanilino)-2-[3-ethoxy-5-(pyrrolidin-1-ylmethyl)phenyl]acetate
SMILESCCOc1cc(CN2CCCC2)cc(C(Nc2ccc(C#N)cc2)C(=O)[O-])c1
InChIInChI=1S/C22H25N3O3/c1-2-28-20-12-17(15-25-9-3-4-10-25)11-18(13-20)21(22(26)27)24-19-7-5-16(14-23)6-8-19/h5-8,11-13,21,24H,2-4,9-10,15H2,1H3,(H,26,27)/p-1
InChIKeyFZFQYHDSSZRGAO-UHFFFAOYSA-M
MW378.45 g/mol
LogP2.46
Rot. Bonds8

About 2-(4-cyanoanilino)-2-[3-ethoxy-5-(pyrrolidin-1-ylmethyl)phenyl]acetate

2-(4-cyanoanilino)-2-[3-ethoxy-5-(pyrrolidin-1-ylmethyl)phenyl]acetate (PubChem CID 22039618) has the molecular formula C22H24N3O3- and a molecular weight of 378.45 g/mol. Its IUPAC name is 2-(4-cyanoanilino)-2-[3-ethoxy-5-(pyrrolidin-1-ylmethyl)phenyl]acetate.

Molecular Properties

Compound Name2-(4-cyanoanilino)-2-[3-ethoxy-5-(pyrrolidin-1-ylmethyl)phenyl]acetate
PubChem CID22039618
Molecular FormulaC22H24N3O3-
Molecular Weight378.45 g/mol
Exact Mass378.18
IUPAC Name2-(4-cyanoanilino)-2-[3-ethoxy-5-(pyrrolidin-1-ylmethyl)phenyl]acetate
SMILESCCOc1cc(CN2CCCC2)cc(C(Nc2ccc(C#N)cc2)C(=O)[O-])c1
InChIInChI=1S/C22H25N3O3/c1-2-28-20-12-17(15-25-9-3-4-10-25)11-18(13-20)21(22(26)27)24-19-7-5-16(14-23)6-8-19/h5-8,11-13,21,24H,2-4,9-10,15H2,1H3,(H,26,27)/p-1
InChIKeyFZFQYHDSSZRGAO-UHFFFAOYSA-M
XLogP2.46
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(pyrrolidin-1-ylmethyl)phenyl]acetic acid
CID 22040088
2-(4-cyanoanilino)-2-[3-[(cyclobutylamino)methyl]-5-ethoxyphenyl]acetic acid
CID 22038668
2-(4-cyanoanilino)-2-[3-[(cyclopentylamino)methyl]-5-ethoxyphenyl]acetic acid
CID 22039616
2-(4-cyanoanilino)-2-(3-ethyl-5-phenoxyphenyl)acetate
CID 22039629
2-(4-cyanoanilino)-2-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethylphenyl]acetate
CID 22039241
2-(4-cyanoanilino)-2-(3,4-dipropoxyphenyl)acetate
CID 22040204
2-(4-amino-3-ethoxyphenyl)-2-(4-cyanoanilino)acetate
CID 22039322
ethyl 2-(4-cyanoanilino)-2-[3-ethoxy-5-[2-(4-fluorophenyl)ethoxy]phenyl]acetate
CID 139927855
2-(4-cyanoanilino)-2-[3-ethoxy-5-(2-ethoxy-2-oxoethoxy)phenyl]acetic acid
CID 22040000
2-(4-cyanoanilino)-2-(3-ethyl-4-propoxyphenyl)acetate
CID 22038798
2-(4-carbamimidoylanilino)-2-[3-(diethylaminomethyl)-5-ethoxyphenyl]acetate;hydrochloride
CID 22039423
2-(4-cyanoanilino)-2-[3-ethoxy-5-(3-hydroxy-2-methylimidazol-4-yl)phenyl]acetic acid
CID 22040023

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanoanilino)-2-[3-ethoxy-5-(pyrrolidin-1-ylmethyl)phenyl]acetate?
The IUPAC name of 2-(4-cyanoanilino)-2-[3-ethoxy-5-(pyrrolidin-1-ylmethyl)phenyl]acetate (CID 22039618) is 2-(4-cyanoanilino)-2-[3-ethoxy-5-(pyrrolidin-1-ylmethyl)phenyl]acetate.
What is the SMILES notation for 2-(4-cyanoanilino)-2-[3-ethoxy-5-(pyrrolidin-1-ylmethyl)phenyl]acetate?
The canonical SMILES for 2-(4-cyanoanilino)-2-[3-ethoxy-5-(pyrrolidin-1-ylmethyl)phenyl]acetate is CCOc1cc(CN2CCCC2)cc(C(Nc2ccc(C#N)cc2)C(=O)[O-])c1.
What is the InChIKey of 2-(4-cyanoanilino)-2-[3-ethoxy-5-(pyrrolidin-1-ylmethyl)phenyl]acetate?
The InChIKey is FZFQYHDSSZRGAO-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H25N3O3/c1-2-28-20-12-17(15-25-9-3-4-10-25)11-18(13-20)21(22(26)27)24-19-7-5-16(14-23)6-8-19/h5-8,11-13,21,24H,2-4,9-10,15H2,1H3,(H,26,27)/p-1.
What are the key properties of 2-(4-cyanoanilino)-2-[3-ethoxy-5-(pyrrolidin-1-ylmethyl)phenyl]acetate?
2-(4-cyanoanilino)-2-[3-ethoxy-5-(pyrrolidin-1-ylmethyl)phenyl]acetate has a molecular weight of 378.45 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanoanilino)-2-[3-ethoxy-5-(pyrrolidin-1-ylmethyl)phenyl]acetate is sourced from PubChem (CID 22039618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).