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

C25H27ClN4O — CID 11293460

IUPAC2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-3H-benzo[e]benzimidazole
SMILESCN1CCN(CCCOc2ccc(-c3nc4c(ccc5ccccc54)[nH]3)c(Cl)c2)CC1
InChIInChI=1S/C25H27ClN4O/c1-29-12-14-30(15-13-29)11-4-16-31-19-8-9-21(22(26)17-19)25-27-23-10-7-18-5-2-3-6-20(18)24(23)28-25/h2-3,5-10,17H,4,11-16H2,1H3,(H,27,28)
InChIKeySKQKGGHCXLOMFJ-UHFFFAOYSA-N
MW434.97 g/mol
LogP5.05
Rot. Bonds6

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

2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-3H-benzo[e]benzimidazole (PubChem CID 11293460) has the molecular formula C25H27ClN4O and a molecular weight of 434.97 g/mol. Its IUPAC name is 2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-3H-benzo[e]benzimidazole.

Molecular Properties

Compound Name2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-3H-benzo[e]benzimidazole
PubChem CID11293460
Molecular FormulaC25H27ClN4O
Molecular Weight434.97 g/mol
Exact Mass434.19
IUPAC Name2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-3H-benzo[e]benzimidazole
SMILESCN1CCN(CCCOc2ccc(-c3nc4c(ccc5ccccc54)[nH]3)c(Cl)c2)CC1
InChIInChI=1S/C25H27ClN4O/c1-29-12-14-30(15-13-29)11-4-16-31-19-8-9-21(22(26)17-19)25-27-23-10-7-18-5-2-3-6-20(18)24(23)28-25/h2-3,5-10,17H,4,11-16H2,1H3,(H,27,28)
InChIKeySKQKGGHCXLOMFJ-UHFFFAOYSA-N
XLogP5.05
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.97
LogP ≤ 55.05
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 2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-3H-benzo[e]benzimidazole?
The IUPAC name of 2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-3H-benzo[e]benzimidazole (CID 11293460) is 2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-3H-benzo[e]benzimidazole.
What is the SMILES notation for 2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-3H-benzo[e]benzimidazole?
The canonical SMILES for 2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-3H-benzo[e]benzimidazole is CN1CCN(CCCOc2ccc(-c3nc4c(ccc5ccccc54)[nH]3)c(Cl)c2)CC1.
What is the InChIKey of 2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-3H-benzo[e]benzimidazole?
The InChIKey is SKQKGGHCXLOMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O/c1-29-12-14-30(15-13-29)11-4-16-31-19-8-9-21(22(26)17-19)25-27-23-10-7-18-5-2-3-6-20(18)24(23)28-25/h2-3,5-10,17H,4,11-16H2,1H3,(H,27,28).
What are the key properties of 2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-3H-benzo[e]benzimidazole?
2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-3H-benzo[e]benzimidazole has a molecular weight of 434.97 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-3H-benzo[e]benzimidazole is sourced from PubChem (CID 11293460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).