2-[[2-butyl-3-[4-(2-methoxy-2-oxoethyl)phenyl]imidazol-4-yl]methylamino]benzoic acid

C24H27N3O4 — CID 174323147

IUPAC2-[[2-butyl-3-[4-(2-methoxy-2-oxoethyl)phenyl]imidazol-4-yl]methylamino]benzoic acid
SMILESCCCCc1ncc(CNc2ccccc2C(=O)O)n1-c1ccc(CC(=O)OC)cc1
InChIInChI=1S/C24H27N3O4/c1-3-4-9-22-26-16-19(15-25-21-8-6-5-7-20(21)24(29)30)27(22)18-12-10-17(11-13-18)14-23(28)31-2/h5-8,10-13,16,25H,3-4,9,14-15H2,1-2H3,(H,29,30)
InChIKeyGSNAPURONLHZAY-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.24
Rot. Bonds10

About 2-[[2-butyl-3-[4-(2-methoxy-2-oxoethyl)phenyl]imidazol-4-yl]methylamino]benzoic acid

2-[[2-butyl-3-[4-(2-methoxy-2-oxoethyl)phenyl]imidazol-4-yl]methylamino]benzoic acid (PubChem CID 174323147) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-[[2-butyl-3-[4-(2-methoxy-2-oxoethyl)phenyl]imidazol-4-yl]methylamino]benzoic acid.

Molecular Properties

Compound Name2-[[2-butyl-3-[4-(2-methoxy-2-oxoethyl)phenyl]imidazol-4-yl]methylamino]benzoic acid
PubChem CID174323147
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name2-[[2-butyl-3-[4-(2-methoxy-2-oxoethyl)phenyl]imidazol-4-yl]methylamino]benzoic acid
SMILESCCCCc1ncc(CNc2ccccc2C(=O)O)n1-c1ccc(CC(=O)OC)cc1
InChIInChI=1S/C24H27N3O4/c1-3-4-9-22-26-16-19(15-25-21-8-6-5-7-20(21)24(29)30)27(22)18-12-10-17(11-13-18)14-23(28)31-2/h5-8,10-13,16,25H,3-4,9,14-15H2,1-2H3,(H,29,30)
InChIKeyGSNAPURONLHZAY-UHFFFAOYSA-N
XLogP4.24
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-butyl-3-[4-(2-methoxy-2-oxoethyl)phenyl]imidazol-4-yl]methylamino]benzoic acid?
The IUPAC name of 2-[[2-butyl-3-[4-(2-methoxy-2-oxoethyl)phenyl]imidazol-4-yl]methylamino]benzoic acid (CID 174323147) is 2-[[2-butyl-3-[4-(2-methoxy-2-oxoethyl)phenyl]imidazol-4-yl]methylamino]benzoic acid.
What is the SMILES notation for 2-[[2-butyl-3-[4-(2-methoxy-2-oxoethyl)phenyl]imidazol-4-yl]methylamino]benzoic acid?
The canonical SMILES for 2-[[2-butyl-3-[4-(2-methoxy-2-oxoethyl)phenyl]imidazol-4-yl]methylamino]benzoic acid is CCCCc1ncc(CNc2ccccc2C(=O)O)n1-c1ccc(CC(=O)OC)cc1.
What is the InChIKey of 2-[[2-butyl-3-[4-(2-methoxy-2-oxoethyl)phenyl]imidazol-4-yl]methylamino]benzoic acid?
The InChIKey is GSNAPURONLHZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-3-4-9-22-26-16-19(15-25-21-8-6-5-7-20(21)24(29)30)27(22)18-12-10-17(11-13-18)14-23(28)31-2/h5-8,10-13,16,25H,3-4,9,14-15H2,1-2H3,(H,29,30).
What are the key properties of 2-[[2-butyl-3-[4-(2-methoxy-2-oxoethyl)phenyl]imidazol-4-yl]methylamino]benzoic acid?
2-[[2-butyl-3-[4-(2-methoxy-2-oxoethyl)phenyl]imidazol-4-yl]methylamino]benzoic acid has a molecular weight of 421.50 g/mol, XLogP of 4.24, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-butyl-3-[4-(2-methoxy-2-oxoethyl)phenyl]imidazol-4-yl]methylamino]benzoic acid is sourced from PubChem (CID 174323147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).