(5-chloro-1-methylbenzimidazol-2-yl)methyl 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate

C23H26ClN3O3 — CID 167968205

IUPAC(5-chloro-1-methylbenzimidazol-2-yl)methyl 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate
SMILESCC1CN(Cc2ccc(C(=O)OCc3nc4cc(Cl)ccc4n3C)cc2)CC(C)O1
InChIInChI=1S/C23H26ClN3O3/c1-15-11-27(12-16(2)30-15)13-17-4-6-18(7-5-17)23(28)29-14-22-25-20-10-19(24)8-9-21(20)26(22)3/h4-10,15-16H,11-14H2,1-3H3
InChIKeyXIXHBXMTZUUIHF-UHFFFAOYSA-N
MW427.93 g/mol
LogP4.19
Rot. Bonds5

About (5-chloro-1-methylbenzimidazol-2-yl)methyl 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate

(5-chloro-1-methylbenzimidazol-2-yl)methyl 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate (PubChem CID 167968205) has the molecular formula C23H26ClN3O3 and a molecular weight of 427.93 g/mol. Its IUPAC name is (5-chloro-1-methylbenzimidazol-2-yl)methyl 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate.

Molecular Properties

Compound Name(5-chloro-1-methylbenzimidazol-2-yl)methyl 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate
PubChem CID167968205
Molecular FormulaC23H26ClN3O3
Molecular Weight427.93 g/mol
Exact Mass427.17
IUPAC Name(5-chloro-1-methylbenzimidazol-2-yl)methyl 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate
SMILESCC1CN(Cc2ccc(C(=O)OCc3nc4cc(Cl)ccc4n3C)cc2)CC(C)O1
InChIInChI=1S/C23H26ClN3O3/c1-15-11-27(12-16(2)30-15)13-17-4-6-18(7-5-17)23(28)29-14-22-25-20-10-19(24)8-9-21(20)26(22)3/h4-10,15-16H,11-14H2,1-3H3
InChIKeyXIXHBXMTZUUIHF-UHFFFAOYSA-N
XLogP4.19
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.93
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-1-methylbenzimidazol-2-yl)methyl 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate?
The IUPAC name of (5-chloro-1-methylbenzimidazol-2-yl)methyl 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate (CID 167968205) is (5-chloro-1-methylbenzimidazol-2-yl)methyl 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate.
What is the SMILES notation for (5-chloro-1-methylbenzimidazol-2-yl)methyl 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate?
The canonical SMILES for (5-chloro-1-methylbenzimidazol-2-yl)methyl 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate is CC1CN(Cc2ccc(C(=O)OCc3nc4cc(Cl)ccc4n3C)cc2)CC(C)O1.
What is the InChIKey of (5-chloro-1-methylbenzimidazol-2-yl)methyl 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate?
The InChIKey is XIXHBXMTZUUIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O3/c1-15-11-27(12-16(2)30-15)13-17-4-6-18(7-5-17)23(28)29-14-22-25-20-10-19(24)8-9-21(20)26(22)3/h4-10,15-16H,11-14H2,1-3H3.
What are the key properties of (5-chloro-1-methylbenzimidazol-2-yl)methyl 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate?
(5-chloro-1-methylbenzimidazol-2-yl)methyl 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate has a molecular weight of 427.93 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1-methylbenzimidazol-2-yl)methyl 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate is sourced from PubChem (CID 167968205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).