2-[[4-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]morpholin-2-yl]methyl-methylamino]acetic acid

C17H23ClN4O3 — CID 120606697

IUPAC2-[[4-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]morpholin-2-yl]methyl-methylamino]acetic acid
SMILESCN(CC(=O)O)CC1CN(Cc2nc3cc(Cl)ccc3n2C)CCO1
InChIInChI=1S/C17H23ClN4O3/c1-20(11-17(23)24)8-13-9-22(5-6-25-13)10-16-19-14-7-12(18)3-4-15(14)21(16)2/h3-4,7,13H,5-6,8-11H2,1-2H3,(H,23,24)
InChIKeyDWDXKLMIEZJVFJ-UHFFFAOYSA-N
MW366.85 g/mol
LogP1.44
Rot. Bonds6

About 2-[[4-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]morpholin-2-yl]methyl-methylamino]acetic acid

2-[[4-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]morpholin-2-yl]methyl-methylamino]acetic acid (PubChem CID 120606697) has the molecular formula C17H23ClN4O3 and a molecular weight of 366.85 g/mol. Its IUPAC name is 2-[[4-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]morpholin-2-yl]methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]morpholin-2-yl]methyl-methylamino]acetic acid
PubChem CID120606697
Molecular FormulaC17H23ClN4O3
Molecular Weight366.85 g/mol
Exact Mass366.15
IUPAC Name2-[[4-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]morpholin-2-yl]methyl-methylamino]acetic acid
SMILESCN(CC(=O)O)CC1CN(Cc2nc3cc(Cl)ccc3n2C)CCO1
InChIInChI=1S/C17H23ClN4O3/c1-20(11-17(23)24)8-13-9-22(5-6-25-13)10-16-19-14-7-12(18)3-4-15(14)21(16)2/h3-4,7,13H,5-6,8-11H2,1-2H3,(H,23,24)
InChIKeyDWDXKLMIEZJVFJ-UHFFFAOYSA-N
XLogP1.44
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]morpholin-2-yl]methyl-methylamino]acetic acid?
The IUPAC name of 2-[[4-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]morpholin-2-yl]methyl-methylamino]acetic acid (CID 120606697) is 2-[[4-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]morpholin-2-yl]methyl-methylamino]acetic acid.
What is the SMILES notation for 2-[[4-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]morpholin-2-yl]methyl-methylamino]acetic acid?
The canonical SMILES for 2-[[4-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]morpholin-2-yl]methyl-methylamino]acetic acid is CN(CC(=O)O)CC1CN(Cc2nc3cc(Cl)ccc3n2C)CCO1.
What is the InChIKey of 2-[[4-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]morpholin-2-yl]methyl-methylamino]acetic acid?
The InChIKey is DWDXKLMIEZJVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4O3/c1-20(11-17(23)24)8-13-9-22(5-6-25-13)10-16-19-14-7-12(18)3-4-15(14)21(16)2/h3-4,7,13H,5-6,8-11H2,1-2H3,(H,23,24).
What are the key properties of 2-[[4-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]morpholin-2-yl]methyl-methylamino]acetic acid?
2-[[4-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]morpholin-2-yl]methyl-methylamino]acetic acid has a molecular weight of 366.85 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]morpholin-2-yl]methyl-methylamino]acetic acid is sourced from PubChem (CID 120606697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).