4-[2-(chloromethyl)-5,6-dimethoxybenzimidazol-1-yl]morpholine

C14H18ClN3O3 — CID 83019312

IUPAC4-[2-(chloromethyl)-5,6-dimethoxybenzimidazol-1-yl]morpholine
SMILESCOc1cc2nc(CCl)n(N3CCOCC3)c2cc1OC
InChIInChI=1S/C14H18ClN3O3/c1-19-12-7-10-11(8-13(12)20-2)18(14(9-15)16-10)17-3-5-21-6-4-17/h7-8H,3-6,9H2,1-2H3
InChIKeyLOKULENCUKXFAA-UHFFFAOYSA-N
MW311.77 g/mol
LogP1.76
Rot. Bonds4

About 4-[2-(chloromethyl)-5,6-dimethoxybenzimidazol-1-yl]morpholine

4-[2-(chloromethyl)-5,6-dimethoxybenzimidazol-1-yl]morpholine (PubChem CID 83019312) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is 4-[2-(chloromethyl)-5,6-dimethoxybenzimidazol-1-yl]morpholine.

Molecular Properties

Compound Name4-[2-(chloromethyl)-5,6-dimethoxybenzimidazol-1-yl]morpholine
PubChem CID83019312
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Name4-[2-(chloromethyl)-5,6-dimethoxybenzimidazol-1-yl]morpholine
SMILESCOc1cc2nc(CCl)n(N3CCOCC3)c2cc1OC
InChIInChI=1S/C14H18ClN3O3/c1-19-12-7-10-11(8-13(12)20-2)18(14(9-15)16-10)17-3-5-21-6-4-17/h7-8H,3-6,9H2,1-2H3
InChIKeyLOKULENCUKXFAA-UHFFFAOYSA-N
XLogP1.76
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(chloromethyl)-5,6-dimethoxybenzimidazol-1-yl]morpholine?
The IUPAC name of 4-[2-(chloromethyl)-5,6-dimethoxybenzimidazol-1-yl]morpholine (CID 83019312) is 4-[2-(chloromethyl)-5,6-dimethoxybenzimidazol-1-yl]morpholine.
What is the SMILES notation for 4-[2-(chloromethyl)-5,6-dimethoxybenzimidazol-1-yl]morpholine?
The canonical SMILES for 4-[2-(chloromethyl)-5,6-dimethoxybenzimidazol-1-yl]morpholine is COc1cc2nc(CCl)n(N3CCOCC3)c2cc1OC.
What is the InChIKey of 4-[2-(chloromethyl)-5,6-dimethoxybenzimidazol-1-yl]morpholine?
The InChIKey is LOKULENCUKXFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c1-19-12-7-10-11(8-13(12)20-2)18(14(9-15)16-10)17-3-5-21-6-4-17/h7-8H,3-6,9H2,1-2H3.
What are the key properties of 4-[2-(chloromethyl)-5,6-dimethoxybenzimidazol-1-yl]morpholine?
4-[2-(chloromethyl)-5,6-dimethoxybenzimidazol-1-yl]morpholine has a molecular weight of 311.77 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(chloromethyl)-5,6-dimethoxybenzimidazol-1-yl]morpholine is sourced from PubChem (CID 83019312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).