3-[(1,2-dimethylbenzimidazol-5-yl)amino]-2,2-dimethylpropanoic acid

C14H19N3O2 — CID 115136437

IUPAC3-[(1,2-dimethylbenzimidazol-5-yl)amino]-2,2-dimethylpropanoic acid
SMILESCc1nc2cc(NCC(C)(C)C(=O)O)ccc2n1C
InChIInChI=1S/C14H19N3O2/c1-9-16-11-7-10(5-6-12(11)17(9)4)15-8-14(2,3)13(18)19/h5-7,15H,8H2,1-4H3,(H,18,19)
InChIKeyPTICKLKVACIFNF-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.40
Rot. Bonds4

About 3-[(1,2-dimethylbenzimidazol-5-yl)amino]-2,2-dimethylpropanoic acid

3-[(1,2-dimethylbenzimidazol-5-yl)amino]-2,2-dimethylpropanoic acid (PubChem CID 115136437) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-[(1,2-dimethylbenzimidazol-5-yl)amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(1,2-dimethylbenzimidazol-5-yl)amino]-2,2-dimethylpropanoic acid
PubChem CID115136437
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name3-[(1,2-dimethylbenzimidazol-5-yl)amino]-2,2-dimethylpropanoic acid
SMILESCc1nc2cc(NCC(C)(C)C(=O)O)ccc2n1C
InChIInChI=1S/C14H19N3O2/c1-9-16-11-7-10(5-6-12(11)17(9)4)15-8-14(2,3)13(18)19/h5-7,15H,8H2,1-4H3,(H,18,19)
InChIKeyPTICKLKVACIFNF-UHFFFAOYSA-N
XLogP2.40
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,2-dimethylbenzimidazol-5-yl)amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(1,2-dimethylbenzimidazol-5-yl)amino]-2,2-dimethylpropanoic acid (CID 115136437) is 3-[(1,2-dimethylbenzimidazol-5-yl)amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(1,2-dimethylbenzimidazol-5-yl)amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(1,2-dimethylbenzimidazol-5-yl)amino]-2,2-dimethylpropanoic acid is Cc1nc2cc(NCC(C)(C)C(=O)O)ccc2n1C.
What is the InChIKey of 3-[(1,2-dimethylbenzimidazol-5-yl)amino]-2,2-dimethylpropanoic acid?
The InChIKey is PTICKLKVACIFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-9-16-11-7-10(5-6-12(11)17(9)4)15-8-14(2,3)13(18)19/h5-7,15H,8H2,1-4H3,(H,18,19).
What are the key properties of 3-[(1,2-dimethylbenzimidazol-5-yl)amino]-2,2-dimethylpropanoic acid?
3-[(1,2-dimethylbenzimidazol-5-yl)amino]-2,2-dimethylpropanoic acid has a molecular weight of 261.32 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,2-dimethylbenzimidazol-5-yl)amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 115136437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).