methyl 1-methyl-2-[[(2R)-3-methylbutan-2-yl]amino]benzimidazole-5-carboxylate

C15H21N3O2 — CID 69401976

IUPACmethyl 1-methyl-2-[[(2R)-3-methylbutan-2-yl]amino]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(N[C@H](C)C(C)C)n2C
InChIInChI=1S/C15H21N3O2/c1-9(2)10(3)16-15-17-12-8-11(14(19)20-5)6-7-13(12)18(15)4/h6-10H,1-5H3,(H,16,17)/t10-/m1/s1
InChIKeyNUQREOMYKZYPOQ-SNVBAGLBSA-N
MW275.35 g/mol
LogP2.82
Rot. Bonds4

About methyl 1-methyl-2-[[(2R)-3-methylbutan-2-yl]amino]benzimidazole-5-carboxylate

methyl 1-methyl-2-[[(2R)-3-methylbutan-2-yl]amino]benzimidazole-5-carboxylate (PubChem CID 69401976) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is methyl 1-methyl-2-[[(2R)-3-methylbutan-2-yl]amino]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-2-[[(2R)-3-methylbutan-2-yl]amino]benzimidazole-5-carboxylate
PubChem CID69401976
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Namemethyl 1-methyl-2-[[(2R)-3-methylbutan-2-yl]amino]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(N[C@H](C)C(C)C)n2C
InChIInChI=1S/C15H21N3O2/c1-9(2)10(3)16-15-17-12-8-11(14(19)20-5)6-7-13(12)18(15)4/h6-10H,1-5H3,(H,16,17)/t10-/m1/s1
InChIKeyNUQREOMYKZYPOQ-SNVBAGLBSA-N
XLogP2.82
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-2-[[(2R)-3-methylbutan-2-yl]amino]benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-methyl-2-[[(2R)-3-methylbutan-2-yl]amino]benzimidazole-5-carboxylate (CID 69401976) is methyl 1-methyl-2-[[(2R)-3-methylbutan-2-yl]amino]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-methyl-2-[[(2R)-3-methylbutan-2-yl]amino]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-methyl-2-[[(2R)-3-methylbutan-2-yl]amino]benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(N[C@H](C)C(C)C)n2C.
What is the InChIKey of methyl 1-methyl-2-[[(2R)-3-methylbutan-2-yl]amino]benzimidazole-5-carboxylate?
The InChIKey is NUQREOMYKZYPOQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-9(2)10(3)16-15-17-12-8-11(14(19)20-5)6-7-13(12)18(15)4/h6-10H,1-5H3,(H,16,17)/t10-/m1/s1.
What are the key properties of methyl 1-methyl-2-[[(2R)-3-methylbutan-2-yl]amino]benzimidazole-5-carboxylate?
methyl 1-methyl-2-[[(2R)-3-methylbutan-2-yl]amino]benzimidazole-5-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-2-[[(2R)-3-methylbutan-2-yl]amino]benzimidazole-5-carboxylate is sourced from PubChem (CID 69401976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).