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

C21H25ClN4O — CID 11269144

IUPAC2-[3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole
SMILESCN1CCN(CCCOc2ccc(-c3nc4ccccc4[nH]3)cc2Cl)CC1
InChIInChI=1S/C21H25ClN4O/c1-25-10-12-26(13-11-25)9-4-14-27-20-8-7-16(15-17(20)22)21-23-18-5-2-3-6-19(18)24-21/h2-3,5-8,15H,4,9-14H2,1H3,(H,23,24)
InChIKeyUMNDIUWKZLKSRC-UHFFFAOYSA-N
MW384.91 g/mol
LogP3.90
Rot. Bonds6

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

2-[3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole (PubChem CID 11269144) has the molecular formula C21H25ClN4O and a molecular weight of 384.91 g/mol. Its IUPAC name is 2-[3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole
PubChem CID11269144
Molecular FormulaC21H25ClN4O
Molecular Weight384.91 g/mol
Exact Mass384.17
IUPAC Name2-[3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole
SMILESCN1CCN(CCCOc2ccc(-c3nc4ccccc4[nH]3)cc2Cl)CC1
InChIInChI=1S/C21H25ClN4O/c1-25-10-12-26(13-11-25)9-4-14-27-20-8-7-16(15-17(20)22)21-23-18-5-2-3-6-19(18)24-21/h2-3,5-8,15H,4,9-14H2,1H3,(H,23,24)
InChIKeyUMNDIUWKZLKSRC-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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Related Compounds

2-[3-chloro-4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-4-methyl-1H-benzimidazole
CID 59812222
2-(3-chloro-4-pentoxyphenyl)-1H-benzimidazole
CID 168553650
2-(4-hexoxy-3-methoxyphenyl)-1H-benzimidazole
CID 19224099
[4-(1H-benzimidazol-2-yl)-2-chlorophenyl] 2,2-dimethylpropanoate
CID 10268363
2-(4-methoxy-3-propoxyphenyl)-1H-benzimidazole
CID 110539403
3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde
CID 71425725
2-[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazole
CID 168555198
2-(3-chloro-4-propoxyphenyl)-3H-quinazolin-4-one
CID 168551941
2-(4-methyl-3-propoxyphenyl)-1H-benzimidazole
CID 168553903
2-[3-methoxy-4-(2-phenylethoxy)phenyl]-1H-benzimidazole
CID 19224113
2-[3-methoxy-4-[(2,4,6-trichlorophenyl)methoxy]phenyl]-1H-benzimidazole
CID 168555287
6-tert-butyl-2-[3-[4-(4-methyl-1,4-diazepan-1-yl)butoxy]phenyl]-1H-benzimidazole
CID 59812223

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole?
The IUPAC name of 2-[3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole (CID 11269144) is 2-[3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole.
What is the SMILES notation for 2-[3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole?
The canonical SMILES for 2-[3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole is CN1CCN(CCCOc2ccc(-c3nc4ccccc4[nH]3)cc2Cl)CC1.
What is the InChIKey of 2-[3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole?
The InChIKey is UMNDIUWKZLKSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O/c1-25-10-12-26(13-11-25)9-4-14-27-20-8-7-16(15-17(20)22)21-23-18-5-2-3-6-19(18)24-21/h2-3,5-8,15H,4,9-14H2,1H3,(H,23,24).
What are the key properties of 2-[3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole?
2-[3-chloro-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 2-[3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole is sourced from PubChem (CID 11269144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).