N-[3-(1H-imidazol-2-yl)propyl]-2-methoxy-2-methylbutanamide

C12H21N3O2 — CID 114105992

IUPACN-[3-(1H-imidazol-2-yl)propyl]-2-methoxy-2-methylbutanamide
SMILESCCC(C)(OC)C(=O)NCCCc1ncc[nH]1
InChIInChI=1S/C12H21N3O2/c1-4-12(2,17-3)11(16)15-7-5-6-10-13-8-9-14-10/h8-9H,4-7H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyLIJHBBMTAZOAEP-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.27
Rot. Bonds7

About N-[3-(1H-imidazol-2-yl)propyl]-2-methoxy-2-methylbutanamide

N-[3-(1H-imidazol-2-yl)propyl]-2-methoxy-2-methylbutanamide (PubChem CID 114105992) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is N-[3-(1H-imidazol-2-yl)propyl]-2-methoxy-2-methylbutanamide.

Molecular Properties

Compound NameN-[3-(1H-imidazol-2-yl)propyl]-2-methoxy-2-methylbutanamide
PubChem CID114105992
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC NameN-[3-(1H-imidazol-2-yl)propyl]-2-methoxy-2-methylbutanamide
SMILESCCC(C)(OC)C(=O)NCCCc1ncc[nH]1
InChIInChI=1S/C12H21N3O2/c1-4-12(2,17-3)11(16)15-7-5-6-10-13-8-9-14-10/h8-9H,4-7H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyLIJHBBMTAZOAEP-UHFFFAOYSA-N
XLogP1.27
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.27
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 N-[3-(1H-imidazol-2-yl)propyl]-2-methoxy-2-methylbutanamide?
The IUPAC name of N-[3-(1H-imidazol-2-yl)propyl]-2-methoxy-2-methylbutanamide (CID 114105992) is N-[3-(1H-imidazol-2-yl)propyl]-2-methoxy-2-methylbutanamide.
What is the SMILES notation for N-[3-(1H-imidazol-2-yl)propyl]-2-methoxy-2-methylbutanamide?
The canonical SMILES for N-[3-(1H-imidazol-2-yl)propyl]-2-methoxy-2-methylbutanamide is CCC(C)(OC)C(=O)NCCCc1ncc[nH]1.
What is the InChIKey of N-[3-(1H-imidazol-2-yl)propyl]-2-methoxy-2-methylbutanamide?
The InChIKey is LIJHBBMTAZOAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-4-12(2,17-3)11(16)15-7-5-6-10-13-8-9-14-10/h8-9H,4-7H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of N-[3-(1H-imidazol-2-yl)propyl]-2-methoxy-2-methylbutanamide?
N-[3-(1H-imidazol-2-yl)propyl]-2-methoxy-2-methylbutanamide has a molecular weight of 239.32 g/mol, XLogP of 1.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-imidazol-2-yl)propyl]-2-methoxy-2-methylbutanamide is sourced from PubChem (CID 114105992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).