6-chloro-2-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole

C21H25ClN4O — CID 11451949

IUPAC6-chloro-2-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole
SMILESCN1CCN(CCCOc2ccc(-c3nc4ccc(Cl)cc4[nH]3)cc2)CC1
InChIInChI=1S/C21H25ClN4O/c1-25-10-12-26(13-11-25)9-2-14-27-18-6-3-16(4-7-18)21-23-19-8-5-17(22)15-20(19)24-21/h3-8,15H,2,9-14H2,1H3,(H,23,24)
InChIKeyXWPRDTKOKZWAJZ-UHFFFAOYSA-N
MW384.91 g/mol
LogP3.90
Rot. Bonds6

About 6-chloro-2-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole

6-chloro-2-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole (PubChem CID 11451949) has the molecular formula C21H25ClN4O and a molecular weight of 384.91 g/mol. Its IUPAC name is 6-chloro-2-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-chloro-2-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole
PubChem CID11451949
Molecular FormulaC21H25ClN4O
Molecular Weight384.91 g/mol
Exact Mass384.17
IUPAC Name6-chloro-2-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole
SMILESCN1CCN(CCCOc2ccc(-c3nc4ccc(Cl)cc4[nH]3)cc2)CC1
InChIInChI=1S/C21H25ClN4O/c1-25-10-12-26(13-11-25)9-2-14-27-18-6-3-16(4-7-18)21-23-19-8-5-17(22)15-20(19)24-21/h3-8,15H,2,9-14H2,1H3,(H,23,24)
InChIKeyXWPRDTKOKZWAJZ-UHFFFAOYSA-N
XLogP3.90
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole?
The IUPAC name of 6-chloro-2-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole (CID 11451949) is 6-chloro-2-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole.
What is the SMILES notation for 6-chloro-2-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole?
The canonical SMILES for 6-chloro-2-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole is CN1CCN(CCCOc2ccc(-c3nc4ccc(Cl)cc4[nH]3)cc2)CC1.
What is the InChIKey of 6-chloro-2-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole?
The InChIKey is XWPRDTKOKZWAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O/c1-25-10-12-26(13-11-25)9-2-14-27-18-6-3-16(4-7-18)21-23-19-8-5-17(22)15-20(19)24-21/h3-8,15H,2,9-14H2,1H3,(H,23,24).
What are the key properties of 6-chloro-2-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole?
6-chloro-2-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole has a molecular weight of 384.91 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole is sourced from PubChem (CID 11451949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).