4-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]morpholine

C25H32ClN3O2 — CID 18885507

IUPAC4-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]morpholine
SMILESCc1cc(OCCCCn2c(CCCN3CCOCC3)nc3ccccc32)ccc1Cl
InChIInChI=1S/C25H32ClN3O2/c1-20-19-21(10-11-22(20)26)31-16-5-4-13-29-24-8-3-2-7-23(24)27-25(29)9-6-12-28-14-17-30-18-15-28/h2-3,7-8,10-11,19H,4-6,9,12-18H2,1H3
InChIKeyCBTHZZIYDVBGQL-UHFFFAOYSA-N
MW442.00 g/mol
LogP5.12
Rot. Bonds10

About 4-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]morpholine

4-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]morpholine (PubChem CID 18885507) has the molecular formula C25H32ClN3O2 and a molecular weight of 442.00 g/mol. Its IUPAC name is 4-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]morpholine.

Molecular Properties

Compound Name4-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]morpholine
PubChem CID18885507
Molecular FormulaC25H32ClN3O2
Molecular Weight442.00 g/mol
Exact Mass441.22
IUPAC Name4-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]morpholine
SMILESCc1cc(OCCCCn2c(CCCN3CCOCC3)nc3ccccc32)ccc1Cl
InChIInChI=1S/C25H32ClN3O2/c1-20-19-21(10-11-22(20)26)31-16-5-4-13-29-24-8-3-2-7-23(24)27-25(29)9-6-12-28-14-17-30-18-15-28/h2-3,7-8,10-11,19H,4-6,9,12-18H2,1H3
InChIKeyCBTHZZIYDVBGQL-UHFFFAOYSA-N
XLogP5.12
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.00
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(azepan-1-yl)propyl]-1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazole
CID 18885663
4-[1-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]morpholine
CID 18885118
1-[4-(4-chloro-3-methylphenoxy)butyl]-2-[(2-chlorophenyl)methyl]benzimidazole
CID 16995771
N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide
CID 16981501
N-[5-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide
CID 16987931
[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]methanol
CID 5090775
N-[3-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]propyl]acetamide
CID 16980598
2-chloro-N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide
CID 16982786
2-[3-(azepan-1-yl)propyl]-1-[4-(4-methylphenoxy)butyl]benzimidazole
CID 18885688
(Z)-N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]but-2-enamide
CID 16987142
N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-(2-chlorophenyl)acetamide
CID 16985303
2-chloro-N-[5-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide
CID 16989875

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]morpholine?
The IUPAC name of 4-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]morpholine (CID 18885507) is 4-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]morpholine.
What is the SMILES notation for 4-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]morpholine?
The canonical SMILES for 4-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]morpholine is Cc1cc(OCCCCn2c(CCCN3CCOCC3)nc3ccccc32)ccc1Cl.
What is the InChIKey of 4-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]morpholine?
The InChIKey is CBTHZZIYDVBGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O2/c1-20-19-21(10-11-22(20)26)31-16-5-4-13-29-24-8-3-2-7-23(24)27-25(29)9-6-12-28-14-17-30-18-15-28/h2-3,7-8,10-11,19H,4-6,9,12-18H2,1H3.
What are the key properties of 4-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]morpholine?
4-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]morpholine has a molecular weight of 442.00 g/mol, XLogP of 5.12, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]morpholine is sourced from PubChem (CID 18885507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).