4-[4-[3-(cyclopropylmethylamino)phenyl]-2,6-difluoro-N-methylanilino]butanoic acid

C21H24F2N2O2 — CID 121447540

IUPAC4-[4-[3-(cyclopropylmethylamino)phenyl]-2,6-difluoro-N-methylanilino]butanoic acid
SMILESCN(CCCC(=O)O)c1c(F)cc(-c2cccc(NCC3CC3)c2)cc1F
InChIInChI=1S/C21H24F2N2O2/c1-25(9-3-6-20(26)27)21-18(22)11-16(12-19(21)23)15-4-2-5-17(10-15)24-13-14-7-8-14/h2,4-5,10-12,14,24H,3,6-9,13H2,1H3,(H,26,27)
InChIKeyDYQNIDRVJMHAKN-UHFFFAOYSA-N
MW374.43 g/mol
LogP4.75
Rot. Bonds9

About 4-[4-[3-(cyclopropylmethylamino)phenyl]-2,6-difluoro-N-methylanilino]butanoic acid

4-[4-[3-(cyclopropylmethylamino)phenyl]-2,6-difluoro-N-methylanilino]butanoic acid (PubChem CID 121447540) has the molecular formula C21H24F2N2O2 and a molecular weight of 374.43 g/mol. Its IUPAC name is 4-[4-[3-(cyclopropylmethylamino)phenyl]-2,6-difluoro-N-methylanilino]butanoic acid.

Molecular Properties

Compound Name4-[4-[3-(cyclopropylmethylamino)phenyl]-2,6-difluoro-N-methylanilino]butanoic acid
PubChem CID121447540
Molecular FormulaC21H24F2N2O2
Molecular Weight374.43 g/mol
Exact Mass374.18
IUPAC Name4-[4-[3-(cyclopropylmethylamino)phenyl]-2,6-difluoro-N-methylanilino]butanoic acid
SMILESCN(CCCC(=O)O)c1c(F)cc(-c2cccc(NCC3CC3)c2)cc1F
InChIInChI=1S/C21H24F2N2O2/c1-25(9-3-6-20(26)27)21-18(22)11-16(12-19(21)23)15-4-2-5-17(10-15)24-13-14-7-8-14/h2,4-5,10-12,14,24H,3,6-9,13H2,1H3,(H,26,27)
InChIKeyDYQNIDRVJMHAKN-UHFFFAOYSA-N
XLogP4.75
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(cyclopropylmethylamino)phenyl]-2,6-difluoro-N-methylanilino]butanoic acid?
The IUPAC name of 4-[4-[3-(cyclopropylmethylamino)phenyl]-2,6-difluoro-N-methylanilino]butanoic acid (CID 121447540) is 4-[4-[3-(cyclopropylmethylamino)phenyl]-2,6-difluoro-N-methylanilino]butanoic acid.
What is the SMILES notation for 4-[4-[3-(cyclopropylmethylamino)phenyl]-2,6-difluoro-N-methylanilino]butanoic acid?
The canonical SMILES for 4-[4-[3-(cyclopropylmethylamino)phenyl]-2,6-difluoro-N-methylanilino]butanoic acid is CN(CCCC(=O)O)c1c(F)cc(-c2cccc(NCC3CC3)c2)cc1F.
What is the InChIKey of 4-[4-[3-(cyclopropylmethylamino)phenyl]-2,6-difluoro-N-methylanilino]butanoic acid?
The InChIKey is DYQNIDRVJMHAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N2O2/c1-25(9-3-6-20(26)27)21-18(22)11-16(12-19(21)23)15-4-2-5-17(10-15)24-13-14-7-8-14/h2,4-5,10-12,14,24H,3,6-9,13H2,1H3,(H,26,27).
What are the key properties of 4-[4-[3-(cyclopropylmethylamino)phenyl]-2,6-difluoro-N-methylanilino]butanoic acid?
4-[4-[3-(cyclopropylmethylamino)phenyl]-2,6-difluoro-N-methylanilino]butanoic acid has a molecular weight of 374.43 g/mol, XLogP of 4.75, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(cyclopropylmethylamino)phenyl]-2,6-difluoro-N-methylanilino]butanoic acid is sourced from PubChem (CID 121447540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).