2-(3-bromo-4-butoxy-5-methoxyphenyl)-6-methyl-1H-benzimidazole

C19H21BrN2O2 — CID 19224673

IUPAC2-(3-bromo-4-butoxy-5-methoxyphenyl)-6-methyl-1H-benzimidazole
SMILESCCCCOc1c(Br)cc(-c2nc3ccc(C)cc3[nH]2)cc1OC
InChIInChI=1S/C19H21BrN2O2/c1-4-5-8-24-18-14(20)10-13(11-17(18)23-3)19-21-15-7-6-12(2)9-16(15)22-19/h6-7,9-11H,4-5,8H2,1-3H3,(H,21,22)
InChIKeyOJRXLQRILOWCLP-UHFFFAOYSA-N
MW389.29 g/mol
LogP5.49
Rot. Bonds6

About 2-(3-bromo-4-butoxy-5-methoxyphenyl)-6-methyl-1H-benzimidazole

2-(3-bromo-4-butoxy-5-methoxyphenyl)-6-methyl-1H-benzimidazole (PubChem CID 19224673) has the molecular formula C19H21BrN2O2 and a molecular weight of 389.29 g/mol. Its IUPAC name is 2-(3-bromo-4-butoxy-5-methoxyphenyl)-6-methyl-1H-benzimidazole.

Molecular Properties

Compound Name2-(3-bromo-4-butoxy-5-methoxyphenyl)-6-methyl-1H-benzimidazole
PubChem CID19224673
Molecular FormulaC19H21BrN2O2
Molecular Weight389.29 g/mol
Exact Mass388.08
IUPAC Name2-(3-bromo-4-butoxy-5-methoxyphenyl)-6-methyl-1H-benzimidazole
SMILESCCCCOc1c(Br)cc(-c2nc3ccc(C)cc3[nH]2)cc1OC
InChIInChI=1S/C19H21BrN2O2/c1-4-5-8-24-18-14(20)10-13(11-17(18)23-3)19-21-15-7-6-12(2)9-16(15)22-19/h6-7,9-11H,4-5,8H2,1-3H3,(H,21,22)
InChIKeyOJRXLQRILOWCLP-UHFFFAOYSA-N
XLogP5.49
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.29
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromo-4-hexoxy-5-methoxyphenyl)-1H-benzimidazole
CID 19224134
2-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-1H-benzimidazole
CID 19224676
6-methyl-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole
CID 924719
2-[2-bromo-6-methoxy-4-(6-methyl-1H-benzimidazol-2-yl)phenoxy]-1-morpholin-4-ylethanone
CID 19224692
(Z)-3-(3-bromo-4-butoxy-5-methoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 50886479
2-[3-bromo-4-[(3-bromophenyl)methoxy]-5-ethoxyphenyl]-6-methyl-1H-benzimidazole
CID 19224715
2-[4-(4-dodecoxyphenyl)phenyl]-6-methyl-1H-benzimidazole
CID 102447965
2-(4-hexoxy-3-methoxy-5-nitrophenyl)-6-methoxy-1H-benzimidazole
CID 110532489
2-(4-methoxy-3,5-dimethylphenyl)-6-methyl-1H-benzimidazole
CID 146582271
2-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 167970291
2-(3-bromo-5-ethoxy-4-methoxyphenyl)-5,6-dimethoxy-1H-benzimidazole
CID 110532053
2-[4-(1H-benzimidazol-2-yl)-2-bromo-6-methoxyphenoxy]acetamide
CID 168555021

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-butoxy-5-methoxyphenyl)-6-methyl-1H-benzimidazole?
The IUPAC name of 2-(3-bromo-4-butoxy-5-methoxyphenyl)-6-methyl-1H-benzimidazole (CID 19224673) is 2-(3-bromo-4-butoxy-5-methoxyphenyl)-6-methyl-1H-benzimidazole.
What is the SMILES notation for 2-(3-bromo-4-butoxy-5-methoxyphenyl)-6-methyl-1H-benzimidazole?
The canonical SMILES for 2-(3-bromo-4-butoxy-5-methoxyphenyl)-6-methyl-1H-benzimidazole is CCCCOc1c(Br)cc(-c2nc3ccc(C)cc3[nH]2)cc1OC.
What is the InChIKey of 2-(3-bromo-4-butoxy-5-methoxyphenyl)-6-methyl-1H-benzimidazole?
The InChIKey is OJRXLQRILOWCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O2/c1-4-5-8-24-18-14(20)10-13(11-17(18)23-3)19-21-15-7-6-12(2)9-16(15)22-19/h6-7,9-11H,4-5,8H2,1-3H3,(H,21,22).
What are the key properties of 2-(3-bromo-4-butoxy-5-methoxyphenyl)-6-methyl-1H-benzimidazole?
2-(3-bromo-4-butoxy-5-methoxyphenyl)-6-methyl-1H-benzimidazole has a molecular weight of 389.29 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-butoxy-5-methoxyphenyl)-6-methyl-1H-benzimidazole is sourced from PubChem (CID 19224673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).