2-[[2-butyl-3-[(4-carboxyphenyl)methyl]-5-tritioimidazol-4-yl]methylamino]benzoic acid

C23H25N3O4 — CID 71456183

IUPAC2-[[2-butyl-3-[(4-carboxyphenyl)methyl]-5-tritioimidazol-4-yl]methylamino]benzoic acid
SMILES[3H]c1nc(CCCC)n(Cc2ccc(C(=O)O)cc2)c1CNc1ccccc1C(=O)O
InChIInChI=1S/C23H25N3O4/c1-2-3-8-21-25-14-18(13-24-20-7-5-4-6-19(20)23(29)30)26(21)15-16-9-11-17(12-10-16)22(27)28/h4-7,9-12,14,24H,2-3,8,13,15H2,1H3,(H,27,28)(H,29,30)/i14T
InChIKeyCYMNUSLALCTFLJ-UUEKIZJGSA-N
MW409.48 g/mol
LogP4.28
Rot. Bonds10

About 2-[[2-butyl-3-[(4-carboxyphenyl)methyl]-5-tritioimidazol-4-yl]methylamino]benzoic acid

2-[[2-butyl-3-[(4-carboxyphenyl)methyl]-5-tritioimidazol-4-yl]methylamino]benzoic acid (PubChem CID 71456183) has the molecular formula C23H25N3O4 and a molecular weight of 409.48 g/mol. Its IUPAC name is 2-[[2-butyl-3-[(4-carboxyphenyl)methyl]-5-tritioimidazol-4-yl]methylamino]benzoic acid.

Molecular Properties

Compound Name2-[[2-butyl-3-[(4-carboxyphenyl)methyl]-5-tritioimidazol-4-yl]methylamino]benzoic acid
PubChem CID71456183
Molecular FormulaC23H25N3O4
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name2-[[2-butyl-3-[(4-carboxyphenyl)methyl]-5-tritioimidazol-4-yl]methylamino]benzoic acid
SMILES[3H]c1nc(CCCC)n(Cc2ccc(C(=O)O)cc2)c1CNc1ccccc1C(=O)O
InChIInChI=1S/C23H25N3O4/c1-2-3-8-21-25-14-18(13-24-20-7-5-4-6-19(20)23(29)30)26(21)15-16-9-11-17(12-10-16)22(27)28/h4-7,9-12,14,24H,2-3,8,13,15H2,1H3,(H,27,28)(H,29,30)/i14T
InChIKeyCYMNUSLALCTFLJ-UUEKIZJGSA-N
XLogP4.28
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-butyl-3-[(4-carboxyphenyl)methyl]-5-tritioimidazol-4-yl]methylamino]benzoic acid?
The IUPAC name of 2-[[2-butyl-3-[(4-carboxyphenyl)methyl]-5-tritioimidazol-4-yl]methylamino]benzoic acid (CID 71456183) is 2-[[2-butyl-3-[(4-carboxyphenyl)methyl]-5-tritioimidazol-4-yl]methylamino]benzoic acid.
What is the SMILES notation for 2-[[2-butyl-3-[(4-carboxyphenyl)methyl]-5-tritioimidazol-4-yl]methylamino]benzoic acid?
The canonical SMILES for 2-[[2-butyl-3-[(4-carboxyphenyl)methyl]-5-tritioimidazol-4-yl]methylamino]benzoic acid is [3H]c1nc(CCCC)n(Cc2ccc(C(=O)O)cc2)c1CNc1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-butyl-3-[(4-carboxyphenyl)methyl]-5-tritioimidazol-4-yl]methylamino]benzoic acid?
The InChIKey is CYMNUSLALCTFLJ-UUEKIZJGSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-2-3-8-21-25-14-18(13-24-20-7-5-4-6-19(20)23(29)30)26(21)15-16-9-11-17(12-10-16)22(27)28/h4-7,9-12,14,24H,2-3,8,13,15H2,1H3,(H,27,28)(H,29,30)/i14T.
What are the key properties of 2-[[2-butyl-3-[(4-carboxyphenyl)methyl]-5-tritioimidazol-4-yl]methylamino]benzoic acid?
2-[[2-butyl-3-[(4-carboxyphenyl)methyl]-5-tritioimidazol-4-yl]methylamino]benzoic acid has a molecular weight of 409.48 g/mol, XLogP of 4.28, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-butyl-3-[(4-carboxyphenyl)methyl]-5-tritioimidazol-4-yl]methylamino]benzoic acid is sourced from PubChem (CID 71456183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).