4-(3-bromopropyl)-2-[(4-chlorophenoxy)methyl]-5,6-dimethyl-1H-benzimidazole

C19H20BrClN2O — CID 67623592

IUPAC4-(3-bromopropyl)-2-[(4-chlorophenoxy)methyl]-5,6-dimethyl-1H-benzimidazole
SMILESCc1cc2[nH]c(COc3ccc(Cl)cc3)nc2c(CCCBr)c1C
InChIInChI=1S/C19H20BrClN2O/c1-12-10-17-19(16(13(12)2)4-3-9-20)23-18(22-17)11-24-15-7-5-14(21)6-8-15/h5-8,10H,3-4,9,11H2,1-2H3,(H,22,23)
InChIKeyMIPWIZMQIMJYRS-UHFFFAOYSA-N
MW407.74 g/mol
LogP5.74
Rot. Bonds6

About 4-(3-bromopropyl)-2-[(4-chlorophenoxy)methyl]-5,6-dimethyl-1H-benzimidazole

4-(3-bromopropyl)-2-[(4-chlorophenoxy)methyl]-5,6-dimethyl-1H-benzimidazole (PubChem CID 67623592) has the molecular formula C19H20BrClN2O and a molecular weight of 407.74 g/mol. Its IUPAC name is 4-(3-bromopropyl)-2-[(4-chlorophenoxy)methyl]-5,6-dimethyl-1H-benzimidazole.

Molecular Properties

Compound Name4-(3-bromopropyl)-2-[(4-chlorophenoxy)methyl]-5,6-dimethyl-1H-benzimidazole
PubChem CID67623592
Molecular FormulaC19H20BrClN2O
Molecular Weight407.74 g/mol
Exact Mass406.04
IUPAC Name4-(3-bromopropyl)-2-[(4-chlorophenoxy)methyl]-5,6-dimethyl-1H-benzimidazole
SMILESCc1cc2[nH]c(COc3ccc(Cl)cc3)nc2c(CCCBr)c1C
InChIInChI=1S/C19H20BrClN2O/c1-12-10-17-19(16(13(12)2)4-3-9-20)23-18(22-17)11-24-15-7-5-14(21)6-8-15/h5-8,10H,3-4,9,11H2,1-2H3,(H,22,23)
InChIKeyMIPWIZMQIMJYRS-UHFFFAOYSA-N
XLogP5.74
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.74
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(3-bromopropyl)-2-[(4-chlorophenoxy)methyl]-5,6-dimethyl-1H-benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromopropyl)-2-[(4-chlorophenoxy)methyl]-5,6-dimethyl-1H-benzimidazole?
The IUPAC name of 4-(3-bromopropyl)-2-[(4-chlorophenoxy)methyl]-5,6-dimethyl-1H-benzimidazole (CID 67623592) is 4-(3-bromopropyl)-2-[(4-chlorophenoxy)methyl]-5,6-dimethyl-1H-benzimidazole.
What is the SMILES notation for 4-(3-bromopropyl)-2-[(4-chlorophenoxy)methyl]-5,6-dimethyl-1H-benzimidazole?
The canonical SMILES for 4-(3-bromopropyl)-2-[(4-chlorophenoxy)methyl]-5,6-dimethyl-1H-benzimidazole is Cc1cc2[nH]c(COc3ccc(Cl)cc3)nc2c(CCCBr)c1C.
What is the InChIKey of 4-(3-bromopropyl)-2-[(4-chlorophenoxy)methyl]-5,6-dimethyl-1H-benzimidazole?
The InChIKey is MIPWIZMQIMJYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrClN2O/c1-12-10-17-19(16(13(12)2)4-3-9-20)23-18(22-17)11-24-15-7-5-14(21)6-8-15/h5-8,10H,3-4,9,11H2,1-2H3,(H,22,23).
What are the key properties of 4-(3-bromopropyl)-2-[(4-chlorophenoxy)methyl]-5,6-dimethyl-1H-benzimidazole?
4-(3-bromopropyl)-2-[(4-chlorophenoxy)methyl]-5,6-dimethyl-1H-benzimidazole has a molecular weight of 407.74 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromopropyl)-2-[(4-chlorophenoxy)methyl]-5,6-dimethyl-1H-benzimidazole is sourced from PubChem (CID 67623592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).