3-[(3-cyclopropylimidazol-4-yl)methylamino]-N-ethylpropanamide

C12H20N4O — CID 113409676

IUPAC3-[(3-cyclopropylimidazol-4-yl)methylamino]-N-ethylpropanamide
SMILESCCNC(=O)CCNCc1cncn1C1CC1
InChIInChI=1S/C12H20N4O/c1-2-15-12(17)5-6-13-7-11-8-14-9-16(11)10-3-4-10/h8-10,13H,2-7H2,1H3,(H,15,17)
InChIKeyXTOKOKALVQZOQV-UHFFFAOYSA-N
MW236.32 g/mol
LogP0.83
Rot. Bonds7

About 3-[(3-cyclopropylimidazol-4-yl)methylamino]-N-ethylpropanamide

3-[(3-cyclopropylimidazol-4-yl)methylamino]-N-ethylpropanamide (PubChem CID 113409676) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is 3-[(3-cyclopropylimidazol-4-yl)methylamino]-N-ethylpropanamide.

Molecular Properties

Compound Name3-[(3-cyclopropylimidazol-4-yl)methylamino]-N-ethylpropanamide
PubChem CID113409676
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name3-[(3-cyclopropylimidazol-4-yl)methylamino]-N-ethylpropanamide
SMILESCCNC(=O)CCNCc1cncn1C1CC1
InChIInChI=1S/C12H20N4O/c1-2-15-12(17)5-6-13-7-11-8-14-9-16(11)10-3-4-10/h8-10,13H,2-7H2,1H3,(H,15,17)
InChIKeyXTOKOKALVQZOQV-UHFFFAOYSA-N
XLogP0.83
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(3-cyclopropylimidazol-4-yl)methylamino]-N-ethylpropanamide?
The IUPAC name of 3-[(3-cyclopropylimidazol-4-yl)methylamino]-N-ethylpropanamide (CID 113409676) is 3-[(3-cyclopropylimidazol-4-yl)methylamino]-N-ethylpropanamide.
What is the SMILES notation for 3-[(3-cyclopropylimidazol-4-yl)methylamino]-N-ethylpropanamide?
The canonical SMILES for 3-[(3-cyclopropylimidazol-4-yl)methylamino]-N-ethylpropanamide is CCNC(=O)CCNCc1cncn1C1CC1.
What is the InChIKey of 3-[(3-cyclopropylimidazol-4-yl)methylamino]-N-ethylpropanamide?
The InChIKey is XTOKOKALVQZOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c1-2-15-12(17)5-6-13-7-11-8-14-9-16(11)10-3-4-10/h8-10,13H,2-7H2,1H3,(H,15,17).
What are the key properties of 3-[(3-cyclopropylimidazol-4-yl)methylamino]-N-ethylpropanamide?
3-[(3-cyclopropylimidazol-4-yl)methylamino]-N-ethylpropanamide has a molecular weight of 236.32 g/mol, XLogP of 0.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyclopropylimidazol-4-yl)methylamino]-N-ethylpropanamide is sourced from PubChem (CID 113409676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).