5-[[butyl-[(3-butyl-2-phenylimidazol-4-yl)methyl]amino]methyl]-2-hydroxybenzoic acid

C26H33N3O3 — CID 69325498

IUPAC5-[[butyl-[(3-butyl-2-phenylimidazol-4-yl)methyl]amino]methyl]-2-hydroxybenzoic acid
SMILESCCCCN(Cc1ccc(O)c(C(=O)O)c1)Cc1cnc(-c2ccccc2)n1CCCC
InChIInChI=1S/C26H33N3O3/c1-3-5-14-28(18-20-12-13-24(30)23(16-20)26(31)32)19-22-17-27-25(29(22)15-6-4-2)21-10-8-7-9-11-21/h7-13,16-17,30H,3-6,14-15,18-19H2,1-2H3,(H,31,32)
InChIKeyMTILUNIBWIGSLF-UHFFFAOYSA-N
MW435.57 g/mol
LogP5.56
Rot. Bonds12

About 5-[[butyl-[(3-butyl-2-phenylimidazol-4-yl)methyl]amino]methyl]-2-hydroxybenzoic acid

5-[[butyl-[(3-butyl-2-phenylimidazol-4-yl)methyl]amino]methyl]-2-hydroxybenzoic acid (PubChem CID 69325498) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is 5-[[butyl-[(3-butyl-2-phenylimidazol-4-yl)methyl]amino]methyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[butyl-[(3-butyl-2-phenylimidazol-4-yl)methyl]amino]methyl]-2-hydroxybenzoic acid
PubChem CID69325498
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name5-[[butyl-[(3-butyl-2-phenylimidazol-4-yl)methyl]amino]methyl]-2-hydroxybenzoic acid
SMILESCCCCN(Cc1ccc(O)c(C(=O)O)c1)Cc1cnc(-c2ccccc2)n1CCCC
InChIInChI=1S/C26H33N3O3/c1-3-5-14-28(18-20-12-13-24(30)23(16-20)26(31)32)19-22-17-27-25(29(22)15-6-4-2)21-10-8-7-9-11-21/h7-13,16-17,30H,3-6,14-15,18-19H2,1-2H3,(H,31,32)
InChIKeyMTILUNIBWIGSLF-UHFFFAOYSA-N
XLogP5.56
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[butyl-[(3-butyl-2-phenylimidazol-4-yl)methyl]amino]methyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[butyl-[(3-butyl-2-phenylimidazol-4-yl)methyl]amino]methyl]-2-hydroxybenzoic acid (CID 69325498) is 5-[[butyl-[(3-butyl-2-phenylimidazol-4-yl)methyl]amino]methyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[butyl-[(3-butyl-2-phenylimidazol-4-yl)methyl]amino]methyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[butyl-[(3-butyl-2-phenylimidazol-4-yl)methyl]amino]methyl]-2-hydroxybenzoic acid is CCCCN(Cc1ccc(O)c(C(=O)O)c1)Cc1cnc(-c2ccccc2)n1CCCC.
What is the InChIKey of 5-[[butyl-[(3-butyl-2-phenylimidazol-4-yl)methyl]amino]methyl]-2-hydroxybenzoic acid?
The InChIKey is MTILUNIBWIGSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-3-5-14-28(18-20-12-13-24(30)23(16-20)26(31)32)19-22-17-27-25(29(22)15-6-4-2)21-10-8-7-9-11-21/h7-13,16-17,30H,3-6,14-15,18-19H2,1-2H3,(H,31,32).
What are the key properties of 5-[[butyl-[(3-butyl-2-phenylimidazol-4-yl)methyl]amino]methyl]-2-hydroxybenzoic acid?
5-[[butyl-[(3-butyl-2-phenylimidazol-4-yl)methyl]amino]methyl]-2-hydroxybenzoic acid has a molecular weight of 435.57 g/mol, XLogP of 5.56, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[butyl-[(3-butyl-2-phenylimidazol-4-yl)methyl]amino]methyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 69325498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).