3-methyl-3-[methyl-(2-methyl-3H-benzimidazol-5-yl)amino]butanoic acid

C14H19N3O2 — CID 117042372

IUPAC3-methyl-3-[methyl-(2-methyl-3H-benzimidazol-5-yl)amino]butanoic acid
SMILESCc1nc2ccc(N(C)C(C)(C)CC(=O)O)cc2[nH]1
InChIInChI=1S/C14H19N3O2/c1-9-15-11-6-5-10(7-12(11)16-9)17(4)14(2,3)8-13(18)19/h5-7H,8H2,1-4H3,(H,15,16)(H,18,19)
InChIKeyWEDSLKODEZLJTG-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.56
Rot. Bonds4

About 3-methyl-3-[methyl-(2-methyl-3H-benzimidazol-5-yl)amino]butanoic acid

3-methyl-3-[methyl-(2-methyl-3H-benzimidazol-5-yl)amino]butanoic acid (PubChem CID 117042372) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-methyl-3-[methyl-(2-methyl-3H-benzimidazol-5-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-3-[methyl-(2-methyl-3H-benzimidazol-5-yl)amino]butanoic acid
PubChem CID117042372
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name3-methyl-3-[methyl-(2-methyl-3H-benzimidazol-5-yl)amino]butanoic acid
SMILESCc1nc2ccc(N(C)C(C)(C)CC(=O)O)cc2[nH]1
InChIInChI=1S/C14H19N3O2/c1-9-15-11-6-5-10(7-12(11)16-9)17(4)14(2,3)8-13(18)19/h5-7H,8H2,1-4H3,(H,15,16)(H,18,19)
InChIKeyWEDSLKODEZLJTG-UHFFFAOYSA-N
XLogP2.56
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[methyl-(2-methyl-3H-benzimidazol-5-yl)amino]-2-oxoacetic acid
CID 115141265
2,2,2-trifluoro-N-methyl-N-(2-methyl-3H-benzimidazol-5-yl)acetamide
CID 115190207
2-amino-N-methyl-N-(2-methyl-3H-benzimidazol-5-yl)acetamide
CID 82493565
2-chloro-N-methyl-N-(2-methyl-3H-benzimidazol-5-yl)acetamide
CID 115161938
N,2-dimethyl-3H-benzimidazole-5-carbohydrazide
CID 116845661
3-amino-3-methyl-1-(2-methyl-3H-benzimidazol-5-yl)butan-1-one
CID 116915767
3-[(2-methyl-3H-benzimidazol-5-yl)amino]propanoic acid
CID 82493805
2-methyl-1-(2-methyl-3H-benzimidazol-5-yl)propan-2-ol
CID 116928691
4-(2-methyl-3H-benzimidazol-5-yl)-4-oxobutanoic acid
CID 82052609
3,4-difluoro-N-methyl-N-(2-methyl-3H-benzimidazol-5-yl)benzamide
CID 110869413
4-[(2-methyl-3H-benzimidazol-5-yl)methyl]benzoic acid
CID 116927206
N,N'-dimethyl-N'-(2-methyl-3H-benzimidazol-5-yl)ethane-1,2-diamine
CID 82493713

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[methyl-(2-methyl-3H-benzimidazol-5-yl)amino]butanoic acid?
The IUPAC name of 3-methyl-3-[methyl-(2-methyl-3H-benzimidazol-5-yl)amino]butanoic acid (CID 117042372) is 3-methyl-3-[methyl-(2-methyl-3H-benzimidazol-5-yl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-3-[methyl-(2-methyl-3H-benzimidazol-5-yl)amino]butanoic acid?
The canonical SMILES for 3-methyl-3-[methyl-(2-methyl-3H-benzimidazol-5-yl)amino]butanoic acid is Cc1nc2ccc(N(C)C(C)(C)CC(=O)O)cc2[nH]1.
What is the InChIKey of 3-methyl-3-[methyl-(2-methyl-3H-benzimidazol-5-yl)amino]butanoic acid?
The InChIKey is WEDSLKODEZLJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-9-15-11-6-5-10(7-12(11)16-9)17(4)14(2,3)8-13(18)19/h5-7H,8H2,1-4H3,(H,15,16)(H,18,19).
What are the key properties of 3-methyl-3-[methyl-(2-methyl-3H-benzimidazol-5-yl)amino]butanoic acid?
3-methyl-3-[methyl-(2-methyl-3H-benzimidazol-5-yl)amino]butanoic acid has a molecular weight of 261.32 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[methyl-(2-methyl-3H-benzimidazol-5-yl)amino]butanoic acid is sourced from PubChem (CID 117042372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).