3-(4,5-dihydro-1H-imidazol-2-yl)-N-heptylpropanamide

C13H25N3O — CID 126488977

IUPAC3-(4,5-dihydro-1H-imidazol-2-yl)-N-heptylpropanamide
SMILESCCCCCCCNC(=O)CCC1=NCCN1
InChIInChI=1S/C13H25N3O/c1-2-3-4-5-6-9-16-13(17)8-7-12-14-10-11-15-12/h2-11H2,1H3,(H,14,15)(H,16,17)
InChIKeyMYXBUYDGCRPCTF-UHFFFAOYSA-N
MW239.36 g/mol
LogP1.85
Rot. Bonds9

About 3-(4,5-dihydro-1H-imidazol-2-yl)-N-heptylpropanamide

3-(4,5-dihydro-1H-imidazol-2-yl)-N-heptylpropanamide (PubChem CID 126488977) has the molecular formula C13H25N3O and a molecular weight of 239.36 g/mol. Its IUPAC name is 3-(4,5-dihydro-1H-imidazol-2-yl)-N-heptylpropanamide.

Molecular Properties

Compound Name3-(4,5-dihydro-1H-imidazol-2-yl)-N-heptylpropanamide
PubChem CID126488977
Molecular FormulaC13H25N3O
Molecular Weight239.36 g/mol
Exact Mass239.20
IUPAC Name3-(4,5-dihydro-1H-imidazol-2-yl)-N-heptylpropanamide
SMILESCCCCCCCNC(=O)CCC1=NCCN1
InChIInChI=1S/C13H25N3O/c1-2-3-4-5-6-9-16-13(17)8-7-12-14-10-11-15-12/h2-11H2,1H3,(H,14,15)(H,16,17)
InChIKeyMYXBUYDGCRPCTF-UHFFFAOYSA-N
XLogP1.85
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dihydro-1H-imidazol-2-yl)-N-heptylpropanamide?
The IUPAC name of 3-(4,5-dihydro-1H-imidazol-2-yl)-N-heptylpropanamide (CID 126488977) is 3-(4,5-dihydro-1H-imidazol-2-yl)-N-heptylpropanamide.
What is the SMILES notation for 3-(4,5-dihydro-1H-imidazol-2-yl)-N-heptylpropanamide?
The canonical SMILES for 3-(4,5-dihydro-1H-imidazol-2-yl)-N-heptylpropanamide is CCCCCCCNC(=O)CCC1=NCCN1.
What is the InChIKey of 3-(4,5-dihydro-1H-imidazol-2-yl)-N-heptylpropanamide?
The InChIKey is MYXBUYDGCRPCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O/c1-2-3-4-5-6-9-16-13(17)8-7-12-14-10-11-15-12/h2-11H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-(4,5-dihydro-1H-imidazol-2-yl)-N-heptylpropanamide?
3-(4,5-dihydro-1H-imidazol-2-yl)-N-heptylpropanamide has a molecular weight of 239.36 g/mol, XLogP of 1.85, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dihydro-1H-imidazol-2-yl)-N-heptylpropanamide is sourced from PubChem (CID 126488977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).