4-[[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]methyl]morpholin-4-ium

C21H25ClN3O2+ — CID 7425417

IUPAC4-[[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]methyl]morpholin-4-ium
SMILESClc1ccccc1OCCCn1c(C[NH+]2CCOCC2)nc2ccccc21
InChIInChI=1S/C21H24ClN3O2/c22-17-6-1-4-9-20(17)27-13-5-10-25-19-8-3-2-7-18(19)23-21(25)16-24-11-14-26-15-12-24/h1-4,6-9H,5,10-16H2/p+1
InChIKeyQBFUYDNETJLVSK-UHFFFAOYSA-O
MW386.90 g/mol
LogP2.57
Rot. Bonds7

About 4-[[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]methyl]morpholin-4-ium

4-[[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]methyl]morpholin-4-ium (PubChem CID 7425417) has the molecular formula C21H25ClN3O2+ and a molecular weight of 386.90 g/mol. Its IUPAC name is 4-[[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]methyl]morpholin-4-ium.

Molecular Properties

Compound Name4-[[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]methyl]morpholin-4-ium
PubChem CID7425417
Molecular FormulaC21H25ClN3O2+
Molecular Weight386.90 g/mol
Exact Mass386.16
IUPAC Name4-[[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]methyl]morpholin-4-ium
SMILESClc1ccccc1OCCCn1c(C[NH+]2CCOCC2)nc2ccccc21
InChIInChI=1S/C21H24ClN3O2/c22-17-6-1-4-9-20(17)27-13-5-10-25-19-8-3-2-7-18(19)23-21(25)16-24-11-14-26-15-12-24/h1-4,6-9H,5,10-16H2/p+1
InChIKeyQBFUYDNETJLVSK-UHFFFAOYSA-O
XLogP2.57
TPSA40.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.90
LogP ≤ 52.57
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

4-[(1-butylbenzimidazol-2-yl)methyl]morpholin-4-ium
CID 7366616
2-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]ethanol
CID 17027835
2-[3-(azepan-1-yl)propyl]-1-[4-(2-chlorophenoxy)butyl]benzimidazole
CID 18885679
2-[(2-chlorophenoxy)methyl]-1-[3-(4-methoxyphenoxy)propyl]benzimidazole
CID 16997380
2-[(2-chlorophenoxy)methyl]-1-nonylbenzimidazole
CID 16997296
N-[2-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]-2,2-dimethylpropanamide
CID 16975007
[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]-phenylmethanol
CID 4898002
N-[3-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide
CID 18888867
N-[2-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]butanamide
CID 16974464
4-bromo-N-[[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]methyl]benzamide
CID 17009226
1-[4-(2-chlorophenoxy)butyl]-2-[(2,5-dimethylphenoxy)methyl]benzimidazole
CID 18878209
1-[4-(2-chlorophenoxy)butyl]-2-(4-chlorophenyl)benzimidazole
CID 17001082

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]methyl]morpholin-4-ium?
The IUPAC name of 4-[[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]methyl]morpholin-4-ium (CID 7425417) is 4-[[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]methyl]morpholin-4-ium.
What is the SMILES notation for 4-[[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]methyl]morpholin-4-ium?
The canonical SMILES for 4-[[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]methyl]morpholin-4-ium is Clc1ccccc1OCCCn1c(C[NH+]2CCOCC2)nc2ccccc21.
What is the InChIKey of 4-[[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]methyl]morpholin-4-ium?
The InChIKey is QBFUYDNETJLVSK-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24ClN3O2/c22-17-6-1-4-9-20(17)27-13-5-10-25-19-8-3-2-7-18(19)23-21(25)16-24-11-14-26-15-12-24/h1-4,6-9H,5,10-16H2/p+1.
What are the key properties of 4-[[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]methyl]morpholin-4-ium?
4-[[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]methyl]morpholin-4-ium has a molecular weight of 386.90 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]methyl]morpholin-4-ium is sourced from PubChem (CID 7425417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).