2-(4-cyanoanilino)-2-[3-[(cyclobutylamino)methyl]-5-ethoxyphenyl]acetic acid

C22H25N3O3 — CID 22038668

IUPAC2-(4-cyanoanilino)-2-[3-[(cyclobutylamino)methyl]-5-ethoxyphenyl]acetic acid
SMILESCCOc1cc(CNC2CCC2)cc(C(Nc2ccc(C#N)cc2)C(=O)O)c1
InChIInChI=1S/C22H25N3O3/c1-2-28-20-11-16(14-24-18-4-3-5-18)10-17(12-20)21(22(26)27)25-19-8-6-15(13-23)7-9-19/h6-12,18,21,24-25H,2-5,14H2,1H3,(H,26,27)
InChIKeyVCAMRSQFCGCHFV-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.84
Rot. Bonds9

About 2-(4-cyanoanilino)-2-[3-[(cyclobutylamino)methyl]-5-ethoxyphenyl]acetic acid

2-(4-cyanoanilino)-2-[3-[(cyclobutylamino)methyl]-5-ethoxyphenyl]acetic acid (PubChem CID 22038668) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-(4-cyanoanilino)-2-[3-[(cyclobutylamino)methyl]-5-ethoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-(4-cyanoanilino)-2-[3-[(cyclobutylamino)methyl]-5-ethoxyphenyl]acetic acid
PubChem CID22038668
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name2-(4-cyanoanilino)-2-[3-[(cyclobutylamino)methyl]-5-ethoxyphenyl]acetic acid
SMILESCCOc1cc(CNC2CCC2)cc(C(Nc2ccc(C#N)cc2)C(=O)O)c1
InChIInChI=1S/C22H25N3O3/c1-2-28-20-11-16(14-24-18-4-3-5-18)10-17(12-20)21(22(26)27)25-19-8-6-15(13-23)7-9-19/h6-12,18,21,24-25H,2-5,14H2,1H3,(H,26,27)
InChIKeyVCAMRSQFCGCHFV-UHFFFAOYSA-N
XLogP3.84
TPSA94.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanoanilino)-2-[3-[(cyclobutylamino)methyl]-5-ethoxyphenyl]acetic acid?
The IUPAC name of 2-(4-cyanoanilino)-2-[3-[(cyclobutylamino)methyl]-5-ethoxyphenyl]acetic acid (CID 22038668) is 2-(4-cyanoanilino)-2-[3-[(cyclobutylamino)methyl]-5-ethoxyphenyl]acetic acid.
What is the SMILES notation for 2-(4-cyanoanilino)-2-[3-[(cyclobutylamino)methyl]-5-ethoxyphenyl]acetic acid?
The canonical SMILES for 2-(4-cyanoanilino)-2-[3-[(cyclobutylamino)methyl]-5-ethoxyphenyl]acetic acid is CCOc1cc(CNC2CCC2)cc(C(Nc2ccc(C#N)cc2)C(=O)O)c1.
What is the InChIKey of 2-(4-cyanoanilino)-2-[3-[(cyclobutylamino)methyl]-5-ethoxyphenyl]acetic acid?
The InChIKey is VCAMRSQFCGCHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-2-28-20-11-16(14-24-18-4-3-5-18)10-17(12-20)21(22(26)27)25-19-8-6-15(13-23)7-9-19/h6-12,18,21,24-25H,2-5,14H2,1H3,(H,26,27).
What are the key properties of 2-(4-cyanoanilino)-2-[3-[(cyclobutylamino)methyl]-5-ethoxyphenyl]acetic acid?
2-(4-cyanoanilino)-2-[3-[(cyclobutylamino)methyl]-5-ethoxyphenyl]acetic acid has a molecular weight of 379.46 g/mol, XLogP of 3.84, 9 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-[(cyclobutylamino)methyl]-5-ethoxyphenyl]acetic acid is sourced from PubChem (CID 22038668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).