4-bromo-2-[[butyl-[(3-pentyl-2,5-diphenylimidazol-4-yl)methyl]amino]methyl]-6-methoxyphenol

C33H40BrN3O2 — CID 69302473

IUPAC4-bromo-2-[[butyl-[(3-pentyl-2,5-diphenylimidazol-4-yl)methyl]amino]methyl]-6-methoxyphenol
SMILESCCCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1CN(CCCC)Cc1cc(Br)cc(OC)c1O
InChIInChI=1S/C33H40BrN3O2/c1-4-6-14-20-37-29(24-36(19-7-5-2)23-27-21-28(34)22-30(39-3)32(27)38)31(25-15-10-8-11-16-25)35-33(37)26-17-12-9-13-18-26/h8-13,15-18,21-22,38H,4-7,14,19-20,23-24H2,1-3H3
InChIKeyGTLTXNSOOXQJQK-UHFFFAOYSA-N
MW590.61 g/mol
LogP8.69
Rot. Bonds14

About 4-bromo-2-[[butyl-[(3-pentyl-2,5-diphenylimidazol-4-yl)methyl]amino]methyl]-6-methoxyphenol

4-bromo-2-[[butyl-[(3-pentyl-2,5-diphenylimidazol-4-yl)methyl]amino]methyl]-6-methoxyphenol (PubChem CID 69302473) has the molecular formula C33H40BrN3O2 and a molecular weight of 590.61 g/mol. Its IUPAC name is 4-bromo-2-[[butyl-[(3-pentyl-2,5-diphenylimidazol-4-yl)methyl]amino]methyl]-6-methoxyphenol.

Molecular Properties

Compound Name4-bromo-2-[[butyl-[(3-pentyl-2,5-diphenylimidazol-4-yl)methyl]amino]methyl]-6-methoxyphenol
PubChem CID69302473
Molecular FormulaC33H40BrN3O2
Molecular Weight590.61 g/mol
Exact Mass589.23
IUPAC Name4-bromo-2-[[butyl-[(3-pentyl-2,5-diphenylimidazol-4-yl)methyl]amino]methyl]-6-methoxyphenol
SMILESCCCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1CN(CCCC)Cc1cc(Br)cc(OC)c1O
InChIInChI=1S/C33H40BrN3O2/c1-4-6-14-20-37-29(24-36(19-7-5-2)23-27-21-28(34)22-30(39-3)32(27)38)31(25-15-10-8-11-16-25)35-33(37)26-17-12-9-13-18-26/h8-13,15-18,21-22,38H,4-7,14,19-20,23-24H2,1-3H3
InChIKeyGTLTXNSOOXQJQK-UHFFFAOYSA-N
XLogP8.69
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.61
LogP ≤ 58.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[butyl-[(3-pentyl-2,5-diphenylimidazol-4-yl)methyl]amino]methyl]-6-methoxyphenol?
The IUPAC name of 4-bromo-2-[[butyl-[(3-pentyl-2,5-diphenylimidazol-4-yl)methyl]amino]methyl]-6-methoxyphenol (CID 69302473) is 4-bromo-2-[[butyl-[(3-pentyl-2,5-diphenylimidazol-4-yl)methyl]amino]methyl]-6-methoxyphenol.
What is the SMILES notation for 4-bromo-2-[[butyl-[(3-pentyl-2,5-diphenylimidazol-4-yl)methyl]amino]methyl]-6-methoxyphenol?
The canonical SMILES for 4-bromo-2-[[butyl-[(3-pentyl-2,5-diphenylimidazol-4-yl)methyl]amino]methyl]-6-methoxyphenol is CCCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1CN(CCCC)Cc1cc(Br)cc(OC)c1O.
What is the InChIKey of 4-bromo-2-[[butyl-[(3-pentyl-2,5-diphenylimidazol-4-yl)methyl]amino]methyl]-6-methoxyphenol?
The InChIKey is GTLTXNSOOXQJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40BrN3O2/c1-4-6-14-20-37-29(24-36(19-7-5-2)23-27-21-28(34)22-30(39-3)32(27)38)31(25-15-10-8-11-16-25)35-33(37)26-17-12-9-13-18-26/h8-13,15-18,21-22,38H,4-7,14,19-20,23-24H2,1-3H3.
What are the key properties of 4-bromo-2-[[butyl-[(3-pentyl-2,5-diphenylimidazol-4-yl)methyl]amino]methyl]-6-methoxyphenol?
4-bromo-2-[[butyl-[(3-pentyl-2,5-diphenylimidazol-4-yl)methyl]amino]methyl]-6-methoxyphenol has a molecular weight of 590.61 g/mol, XLogP of 8.69, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[butyl-[(3-pentyl-2,5-diphenylimidazol-4-yl)methyl]amino]methyl]-6-methoxyphenol is sourced from PubChem (CID 69302473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).