(2S)-2-(benzimidazol-1-yl)-N-prop-2-enylpropanamide

C13H15N3O — CID 39041110

IUPAC(2S)-2-(benzimidazol-1-yl)-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)[C@H](C)n1cnc2ccccc21
InChIInChI=1S/C13H15N3O/c1-3-8-14-13(17)10(2)16-9-15-11-6-4-5-7-12(11)16/h3-7,9-10H,1,8H2,2H3,(H,14,17)/t10-/m0/s1
InChIKeyBOQUOJGOSBONBW-JTQLQIEISA-N
MW229.28 g/mol
LogP1.90
Rot. Bonds4

About (2S)-2-(benzimidazol-1-yl)-N-prop-2-enylpropanamide

(2S)-2-(benzimidazol-1-yl)-N-prop-2-enylpropanamide (PubChem CID 39041110) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is (2S)-2-(benzimidazol-1-yl)-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name(2S)-2-(benzimidazol-1-yl)-N-prop-2-enylpropanamide
PubChem CID39041110
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name(2S)-2-(benzimidazol-1-yl)-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)[C@H](C)n1cnc2ccccc21
InChIInChI=1S/C13H15N3O/c1-3-8-14-13(17)10(2)16-9-15-11-6-4-5-7-12(11)16/h3-7,9-10H,1,8H2,2H3,(H,14,17)/t10-/m0/s1
InChIKeyBOQUOJGOSBONBW-JTQLQIEISA-N
XLogP1.90
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-(benzimidazol-1-yl)propanoylamino]ethyl]benzamide
CID 42959454
2-(2-methylbenzimidazol-1-yl)-N-prop-2-enylpropanamide
CID 78913706
2-(benzimidazol-1-yl)-N-(2-hydroxypentyl)propanamide
CID 115700986
2-(benzimidazol-1-yl)-N-(2-pyridin-4-ylethyl)propanamide
CID 75679386
N-benzhydryl-2-(benzimidazol-1-yl)propanamide
CID 112781098
(2R)-2-(benzimidazol-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]propanamide
CID 95148434
methyl 6-[2-(benzimidazol-1-yl)propanoylamino]hexanoate
CID 46429398
2-(benzimidazol-1-yl)-N-(3-hydroxy-4-methoxybutyl)propanamide
CID 103876740
(2S)-2-(benzimidazol-1-yl)-N-(4-methylsulfanylphenyl)propanamide
CID 39047094
2-(benzimidazol-1-yl)-N-(4-hydroxy-2-methylbutan-2-yl)propanamide
CID 115968731
benzyl 2-[2-(benzimidazol-1-yl)propanoylamino]acetate
CID 43063893
2-(benzimidazol-1-yl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]propanamide
CID 77086029

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzimidazol-1-yl)-N-prop-2-enylpropanamide?
The IUPAC name of (2S)-2-(benzimidazol-1-yl)-N-prop-2-enylpropanamide (CID 39041110) is (2S)-2-(benzimidazol-1-yl)-N-prop-2-enylpropanamide.
What is the SMILES notation for (2S)-2-(benzimidazol-1-yl)-N-prop-2-enylpropanamide?
The canonical SMILES for (2S)-2-(benzimidazol-1-yl)-N-prop-2-enylpropanamide is C=CCNC(=O)[C@H](C)n1cnc2ccccc21.
What is the InChIKey of (2S)-2-(benzimidazol-1-yl)-N-prop-2-enylpropanamide?
The InChIKey is BOQUOJGOSBONBW-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15N3O/c1-3-8-14-13(17)10(2)16-9-15-11-6-4-5-7-12(11)16/h3-7,9-10H,1,8H2,2H3,(H,14,17)/t10-/m0/s1.
What are the key properties of (2S)-2-(benzimidazol-1-yl)-N-prop-2-enylpropanamide?
(2S)-2-(benzimidazol-1-yl)-N-prop-2-enylpropanamide has a molecular weight of 229.28 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzimidazol-1-yl)-N-prop-2-enylpropanamide is sourced from PubChem (CID 39041110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).