2-(4-cyanoanilino)-2-[3-ethoxy-5-(1H-imidazol-2-yl)phenyl]butanoic acid

C22H22N4O3 — CID 54185838

IUPAC2-(4-cyanoanilino)-2-[3-ethoxy-5-(1H-imidazol-2-yl)phenyl]butanoic acid
SMILESCCOc1cc(-c2ncc[nH]2)cc(C(CC)(Nc2ccc(C#N)cc2)C(=O)O)c1
InChIInChI=1S/C22H22N4O3/c1-3-22(21(27)28,26-18-7-5-15(14-23)6-8-18)17-11-16(20-24-9-10-25-20)12-19(13-17)29-4-2/h5-13,26H,3-4H2,1-2H3,(H,24,25)(H,27,28)
InChIKeyPFAURAQLPCXVPV-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.15
Rot. Bonds8

About 2-(4-cyanoanilino)-2-[3-ethoxy-5-(1H-imidazol-2-yl)phenyl]butanoic acid

2-(4-cyanoanilino)-2-[3-ethoxy-5-(1H-imidazol-2-yl)phenyl]butanoic acid (PubChem CID 54185838) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 2-(4-cyanoanilino)-2-[3-ethoxy-5-(1H-imidazol-2-yl)phenyl]butanoic acid.

Molecular Properties

Compound Name2-(4-cyanoanilino)-2-[3-ethoxy-5-(1H-imidazol-2-yl)phenyl]butanoic acid
PubChem CID54185838
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name2-(4-cyanoanilino)-2-[3-ethoxy-5-(1H-imidazol-2-yl)phenyl]butanoic acid
SMILESCCOc1cc(-c2ncc[nH]2)cc(C(CC)(Nc2ccc(C#N)cc2)C(=O)O)c1
InChIInChI=1S/C22H22N4O3/c1-3-22(21(27)28,26-18-7-5-15(14-23)6-8-18)17-11-16(20-24-9-10-25-20)12-19(13-17)29-4-2/h5-13,26H,3-4H2,1-2H3,(H,24,25)(H,27,28)
InChIKeyPFAURAQLPCXVPV-UHFFFAOYSA-N
XLogP4.15
TPSA111.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-cyanoanilino)-2-(3-ethenyl-5-methoxyphenyl)butanoic acid
CID 54170947
2-(4-cyanoanilino)-2-(3-methoxy-5-prop-1-enylphenyl)butanoic acid
CID 57008301
2-(4-cyanoanilino)-2-[3-[4-(dimethylamino)phenyl]-5-methylphenyl]butanoic acid
CID 91403826
2-(4-cyanoanilino)-2-[3-(cyclopentylamino)-5-methylphenyl]butanoic acid
CID 54044853
2-(4-cyanoanilino)-2-(3-ethyl-4-propan-2-yloxyphenyl)butanoic acid
CID 54119179
2-(4-cyanoanilino)-2-[4-(2-ethoxy-2-oxoethoxy)-3-methylsulfanylphenyl]butanoic acid
CID 54364332
2-(4-cyanoanilino)-2-(3-ethylsulfanyl-4-propan-2-yloxyphenyl)butanoic acid
CID 54006477
2-(4-cyanoanilino)-2-[3-ethyl-5-(oxan-4-ylamino)phenyl]butanoic acid
CID 54291630
2-(4-ethoxyanilino)-2-ethylbutanoic acid
CID 71564804
N-(4-cyanophenyl)-2-(4-ethoxyanilino)pyridine-4-carboxamide
CID 109178212
2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]butanoic acid
CID 54535853
1-N-(4-cyanophenyl)-3-N-(4-ethoxyphenyl)benzene-1,3-dicarboxamide
CID 109057669

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanoanilino)-2-[3-ethoxy-5-(1H-imidazol-2-yl)phenyl]butanoic acid?
The IUPAC name of 2-(4-cyanoanilino)-2-[3-ethoxy-5-(1H-imidazol-2-yl)phenyl]butanoic acid (CID 54185838) is 2-(4-cyanoanilino)-2-[3-ethoxy-5-(1H-imidazol-2-yl)phenyl]butanoic acid.
What is the SMILES notation for 2-(4-cyanoanilino)-2-[3-ethoxy-5-(1H-imidazol-2-yl)phenyl]butanoic acid?
The canonical SMILES for 2-(4-cyanoanilino)-2-[3-ethoxy-5-(1H-imidazol-2-yl)phenyl]butanoic acid is CCOc1cc(-c2ncc[nH]2)cc(C(CC)(Nc2ccc(C#N)cc2)C(=O)O)c1.
What is the InChIKey of 2-(4-cyanoanilino)-2-[3-ethoxy-5-(1H-imidazol-2-yl)phenyl]butanoic acid?
The InChIKey is PFAURAQLPCXVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-3-22(21(27)28,26-18-7-5-15(14-23)6-8-18)17-11-16(20-24-9-10-25-20)12-19(13-17)29-4-2/h5-13,26H,3-4H2,1-2H3,(H,24,25)(H,27,28).
What are the key properties of 2-(4-cyanoanilino)-2-[3-ethoxy-5-(1H-imidazol-2-yl)phenyl]butanoic acid?
2-(4-cyanoanilino)-2-[3-ethoxy-5-(1H-imidazol-2-yl)phenyl]butanoic acid has a molecular weight of 390.44 g/mol, XLogP of 4.15, 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-5-(1H-imidazol-2-yl)phenyl]butanoic acid is sourced from PubChem (CID 54185838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).