(2S)-2-amino-N-(2-methyl-3H-benzimidazol-5-yl)butanamide

C12H16N4O — CID 79024217

IUPAC(2S)-2-amino-N-(2-methyl-3H-benzimidazol-5-yl)butanamide
SMILESCC[C@H](N)C(=O)Nc1ccc2nc(C)[nH]c2c1
InChIInChI=1S/C12H16N4O/c1-3-9(13)12(17)16-8-4-5-10-11(6-8)15-7(2)14-10/h4-6,9H,3,13H2,1-2H3,(H,14,15)(H,16,17)/t9-/m0/s1
InChIKeyHGUVUERCLHQXQE-VIFPVBQESA-N
MW232.29 g/mol
LogP1.55
Rot. Bonds3

About (2S)-2-amino-N-(2-methyl-3H-benzimidazol-5-yl)butanamide

(2S)-2-amino-N-(2-methyl-3H-benzimidazol-5-yl)butanamide (PubChem CID 79024217) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is (2S)-2-amino-N-(2-methyl-3H-benzimidazol-5-yl)butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(2-methyl-3H-benzimidazol-5-yl)butanamide
PubChem CID79024217
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name(2S)-2-amino-N-(2-methyl-3H-benzimidazol-5-yl)butanamide
SMILESCC[C@H](N)C(=O)Nc1ccc2nc(C)[nH]c2c1
InChIInChI=1S/C12H16N4O/c1-3-9(13)12(17)16-8-4-5-10-11(6-8)15-7(2)14-10/h4-6,9H,3,13H2,1-2H3,(H,14,15)(H,16,17)/t9-/m0/s1
InChIKeyHGUVUERCLHQXQE-VIFPVBQESA-N
XLogP1.55
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-amino-N-(2-methyl-3H-benzimidazol-5-yl)butanamide with MolForge

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

Launch Full Analysis

Related Compounds

2,2-difluoro-N-(2-methyl-3H-benzimidazol-5-yl)acetamide
CID 103515060
2-methyl-3-(methylamino)-N-(2-methyl-3H-benzimidazol-5-yl)propanamide
CID 79195442
2-(hydroxymethyl)-3-methyl-N-(2-methyl-3H-benzimidazol-5-yl)butanamide
CID 115187183
2-(butan-2-ylamino)-N-(2-methyl-3H-benzimidazol-5-yl)acetamide
CID 60853212
N-(2-methyl-3H-benzimidazol-5-yl)-3-oxobutanamide
CID 61250337
2-(azetidin-3-yl)-N-(2-methyl-3H-benzimidazol-5-yl)propanamide
CID 116675730
methyl 2-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]butanoate
CID 115253018
(2S)-2-amino-N-(1H-indol-5-yl)butanamide;hydrochloride
CID 119278221
3-chloro-N-(2-methyl-3H-benzimidazol-5-yl)propanamide
CID 43700582
4-amino-2,2-dimethyl-N-(2-methyl-3H-benzimidazol-5-yl)butanamide
CID 115156908
4-hydroxy-N-(2-methyl-3H-benzimidazol-5-yl)butanamide
CID 79204355
N-(2-methyl-3H-benzimidazol-5-yl)ethanesulfonamide
CID 64584356

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(2-methyl-3H-benzimidazol-5-yl)butanamide?
The IUPAC name of (2S)-2-amino-N-(2-methyl-3H-benzimidazol-5-yl)butanamide (CID 79024217) is (2S)-2-amino-N-(2-methyl-3H-benzimidazol-5-yl)butanamide.
What is the SMILES notation for (2S)-2-amino-N-(2-methyl-3H-benzimidazol-5-yl)butanamide?
The canonical SMILES for (2S)-2-amino-N-(2-methyl-3H-benzimidazol-5-yl)butanamide is CC[C@H](N)C(=O)Nc1ccc2nc(C)[nH]c2c1.
What is the InChIKey of (2S)-2-amino-N-(2-methyl-3H-benzimidazol-5-yl)butanamide?
The InChIKey is HGUVUERCLHQXQE-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16N4O/c1-3-9(13)12(17)16-8-4-5-10-11(6-8)15-7(2)14-10/h4-6,9H,3,13H2,1-2H3,(H,14,15)(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-N-(2-methyl-3H-benzimidazol-5-yl)butanamide?
(2S)-2-amino-N-(2-methyl-3H-benzimidazol-5-yl)butanamide has a molecular weight of 232.29 g/mol, XLogP of 1.55, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(2-methyl-3H-benzimidazol-5-yl)butanamide is sourced from PubChem (CID 79024217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).