1-[amino-(2-methyl-3H-benzimidazol-5-yl)methyl]cyclobutane-1-carboxylic acid

C14H17N3O2 — CID 116944102

IUPAC1-[amino-(2-methyl-3H-benzimidazol-5-yl)methyl]cyclobutane-1-carboxylic acid
SMILESCc1nc2ccc(C(N)C3(C(=O)O)CCC3)cc2[nH]1
InChIInChI=1S/C14H17N3O2/c1-8-16-10-4-3-9(7-11(10)17-8)12(15)14(13(18)19)5-2-6-14/h3-4,7,12H,2,5-6,15H2,1H3,(H,16,17)(H,18,19)
InChIKeyNBKSYCXEAXMISA-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.13
Rot. Bonds3

About 1-[amino-(2-methyl-3H-benzimidazol-5-yl)methyl]cyclobutane-1-carboxylic acid

1-[amino-(2-methyl-3H-benzimidazol-5-yl)methyl]cyclobutane-1-carboxylic acid (PubChem CID 116944102) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-[amino-(2-methyl-3H-benzimidazol-5-yl)methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[amino-(2-methyl-3H-benzimidazol-5-yl)methyl]cyclobutane-1-carboxylic acid
PubChem CID116944102
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name1-[amino-(2-methyl-3H-benzimidazol-5-yl)methyl]cyclobutane-1-carboxylic acid
SMILESCc1nc2ccc(C(N)C3(C(=O)O)CCC3)cc2[nH]1
InChIInChI=1S/C14H17N3O2/c1-8-16-10-4-3-9(7-11(10)17-8)12(15)14(13(18)19)5-2-6-14/h3-4,7,12H,2,5-6,15H2,1H3,(H,16,17)(H,18,19)
InChIKeyNBKSYCXEAXMISA-UHFFFAOYSA-N
XLogP2.13
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[amino-(2-methyl-3H-benzimidazol-5-yl)methyl]cyclobutane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[amino-(2-methyl-3H-benzimidazol-5-yl)methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[amino-(2-methyl-3H-benzimidazol-5-yl)methyl]cyclobutane-1-carboxylic acid (CID 116944102) is 1-[amino-(2-methyl-3H-benzimidazol-5-yl)methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[amino-(2-methyl-3H-benzimidazol-5-yl)methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[amino-(2-methyl-3H-benzimidazol-5-yl)methyl]cyclobutane-1-carboxylic acid is Cc1nc2ccc(C(N)C3(C(=O)O)CCC3)cc2[nH]1.
What is the InChIKey of 1-[amino-(2-methyl-3H-benzimidazol-5-yl)methyl]cyclobutane-1-carboxylic acid?
The InChIKey is NBKSYCXEAXMISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-8-16-10-4-3-9(7-11(10)17-8)12(15)14(13(18)19)5-2-6-14/h3-4,7,12H,2,5-6,15H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 1-[amino-(2-methyl-3H-benzimidazol-5-yl)methyl]cyclobutane-1-carboxylic acid?
1-[amino-(2-methyl-3H-benzimidazol-5-yl)methyl]cyclobutane-1-carboxylic acid has a molecular weight of 259.31 g/mol, XLogP of 2.13, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-(2-methyl-3H-benzimidazol-5-yl)methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 116944102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).