4-(4-cyano-2-methoxyanilino)pentanoic acid

C13H16N2O3 — CID 104848343

IUPAC4-(4-cyano-2-methoxyanilino)pentanoic acid
SMILESCOc1cc(C#N)ccc1NC(C)CCC(=O)O
InChIInChI=1S/C13H16N2O3/c1-9(3-6-13(16)17)15-11-5-4-10(8-14)7-12(11)18-2/h4-5,7,9,15H,3,6H2,1-2H3,(H,16,17)
InChIKeyYMSPFVQYWHXYDJ-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.23
Rot. Bonds6

About 4-(4-cyano-2-methoxyanilino)pentanoic acid

4-(4-cyano-2-methoxyanilino)pentanoic acid (PubChem CID 104848343) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 4-(4-cyano-2-methoxyanilino)pentanoic acid.

Molecular Properties

Compound Name4-(4-cyano-2-methoxyanilino)pentanoic acid
PubChem CID104848343
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name4-(4-cyano-2-methoxyanilino)pentanoic acid
SMILESCOc1cc(C#N)ccc1NC(C)CCC(=O)O
InChIInChI=1S/C13H16N2O3/c1-9(3-6-13(16)17)15-11-5-4-10(8-14)7-12(11)18-2/h4-5,7,9,15H,3,6H2,1-2H3,(H,16,17)
InChIKeyYMSPFVQYWHXYDJ-UHFFFAOYSA-N
XLogP2.23
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-cyano-2-methoxyanilino)-N-pentan-2-ylpropanamide
CID 104848632
5-(4-cyano-2-methoxyanilino)-5-oxopentanoic acid
CID 104833874
5-(2-bromo-4-cyanoanilino)hexanoic acid
CID 82847009
3-(4-cyano-2-methoxyanilino)-3-oxopropanoic acid
CID 104850039
3-[(4-cyano-2-methoxyphenyl)carbamoyl-methylamino]propanoic acid
CID 104849680
2-(4-cyano-2-methoxyanilino)-N-pentan-2-ylacetamide
CID 104843738
3-methoxy-4-(3-methylbutan-2-ylamino)benzonitrile
CID 104848054
4-(1-cyanoethylamino)-3-methoxybenzonitrile
CID 104848721
3-(4-cyano-2-methoxyanilino)-2-methyl-3-oxopropanoic acid
CID 114898981
N-carbamoyl-2-(4-cyano-2-methoxyanilino)propanamide
CID 104848768
N-(4-cyano-2-methoxyphenyl)-2-methylpentanamide
CID 104848955
N-butyl-2-(4-cyano-2-methoxyanilino)propanamide
CID 104848711

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-2-methoxyanilino)pentanoic acid?
The IUPAC name of 4-(4-cyano-2-methoxyanilino)pentanoic acid (CID 104848343) is 4-(4-cyano-2-methoxyanilino)pentanoic acid.
What is the SMILES notation for 4-(4-cyano-2-methoxyanilino)pentanoic acid?
The canonical SMILES for 4-(4-cyano-2-methoxyanilino)pentanoic acid is COc1cc(C#N)ccc1NC(C)CCC(=O)O.
What is the InChIKey of 4-(4-cyano-2-methoxyanilino)pentanoic acid?
The InChIKey is YMSPFVQYWHXYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-9(3-6-13(16)17)15-11-5-4-10(8-14)7-12(11)18-2/h4-5,7,9,15H,3,6H2,1-2H3,(H,16,17).
What are the key properties of 4-(4-cyano-2-methoxyanilino)pentanoic acid?
4-(4-cyano-2-methoxyanilino)pentanoic acid has a molecular weight of 248.28 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-2-methoxyanilino)pentanoic acid is sourced from PubChem (CID 104848343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).