2-(4-cyanoanilino)-2-[3-ethoxy-4-(propan-2-ylamino)phenyl]acetic acid

C20H23N3O3 — CID 22039603

IUPAC2-(4-cyanoanilino)-2-[3-ethoxy-4-(propan-2-ylamino)phenyl]acetic acid
SMILESCCOc1cc(C(Nc2ccc(C#N)cc2)C(=O)O)ccc1NC(C)C
InChIInChI=1S/C20H23N3O3/c1-4-26-18-11-15(7-10-17(18)22-13(2)3)19(20(24)25)23-16-8-5-14(12-21)6-9-16/h5-11,13,19,22-23H,4H2,1-3H3,(H,24,25)
InChIKeyBMNFTQDXYRNEJM-UHFFFAOYSA-N
MW353.42 g/mol
LogP4.02
Rot. Bonds8

About 2-(4-cyanoanilino)-2-[3-ethoxy-4-(propan-2-ylamino)phenyl]acetic acid

2-(4-cyanoanilino)-2-[3-ethoxy-4-(propan-2-ylamino)phenyl]acetic acid (PubChem CID 22039603) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-(4-cyanoanilino)-2-[3-ethoxy-4-(propan-2-ylamino)phenyl]acetic acid.

Molecular Properties

Compound Name2-(4-cyanoanilino)-2-[3-ethoxy-4-(propan-2-ylamino)phenyl]acetic acid
PubChem CID22039603
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name2-(4-cyanoanilino)-2-[3-ethoxy-4-(propan-2-ylamino)phenyl]acetic acid
SMILESCCOc1cc(C(Nc2ccc(C#N)cc2)C(=O)O)ccc1NC(C)C
InChIInChI=1S/C20H23N3O3/c1-4-26-18-11-15(7-10-17(18)22-13(2)3)19(20(24)25)23-16-8-5-14(12-21)6-9-16/h5-11,13,19,22-23H,4H2,1-3H3,(H,24,25)
InChIKeyBMNFTQDXYRNEJM-UHFFFAOYSA-N
XLogP4.02
TPSA94.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-amino-3-ethoxyphenyl)-2-(4-cyanoanilino)acetate
CID 22039322
2-(4-cyanoanilino)-2-[3-ethoxy-5-(2-ethoxy-2-oxoethoxy)phenyl]acetic acid
CID 22040000
2-(4-cyanoanilino)-2-(3,4-dipropoxyphenyl)acetate
CID 22040204
2-(4-cyanoanilino)-2-[3-[(cyclopentylamino)methyl]-5-ethoxyphenyl]acetic acid
CID 22039616
2-(4-cyanoanilino)-2-[3-[(cyclobutylamino)methyl]-5-ethoxyphenyl]acetic acid
CID 22038668
2-(4-cyanoanilino)-2-phenylacetic acid
CID 22039129
2-(3-amino-5-methylphenyl)-2-(4-cyanoanilino)acetic acid
CID 22039818
(2S,3S)-2-(4-cyanoanilino)-3-methylpentanoic acid
CID 120964660
2-(4-cyanoanilino)-2-(3-ethyl-5-hydroxyphenyl)acetic acid
CID 22039520
2-(4-cyanoanilino)-2-(5-ethyl-2-hydroxyphenyl)acetic acid
CID 22038965
ethyl (2S)-2-anilino-2-(4-cyanophenyl)acetate
CID 86338761
2-(4-cyanoanilino)-2-(3,4-dimethoxyphenyl)acetate
CID 22040045

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanoanilino)-2-[3-ethoxy-4-(propan-2-ylamino)phenyl]acetic acid?
The IUPAC name of 2-(4-cyanoanilino)-2-[3-ethoxy-4-(propan-2-ylamino)phenyl]acetic acid (CID 22039603) is 2-(4-cyanoanilino)-2-[3-ethoxy-4-(propan-2-ylamino)phenyl]acetic acid.
What is the SMILES notation for 2-(4-cyanoanilino)-2-[3-ethoxy-4-(propan-2-ylamino)phenyl]acetic acid?
The canonical SMILES for 2-(4-cyanoanilino)-2-[3-ethoxy-4-(propan-2-ylamino)phenyl]acetic acid is CCOc1cc(C(Nc2ccc(C#N)cc2)C(=O)O)ccc1NC(C)C.
What is the InChIKey of 2-(4-cyanoanilino)-2-[3-ethoxy-4-(propan-2-ylamino)phenyl]acetic acid?
The InChIKey is BMNFTQDXYRNEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-4-26-18-11-15(7-10-17(18)22-13(2)3)19(20(24)25)23-16-8-5-14(12-21)6-9-16/h5-11,13,19,22-23H,4H2,1-3H3,(H,24,25).
What are the key properties of 2-(4-cyanoanilino)-2-[3-ethoxy-4-(propan-2-ylamino)phenyl]acetic acid?
2-(4-cyanoanilino)-2-[3-ethoxy-4-(propan-2-ylamino)phenyl]acetic acid has a molecular weight of 353.42 g/mol, XLogP of 4.02, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanoanilino)-2-[3-ethoxy-4-(propan-2-ylamino)phenyl]acetic acid is sourced from PubChem (CID 22039603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).