2,2-dimethylpropyl N-(3-imidazol-1-ylpropyl)carbamate

C12H21N3O2 — CID 127044791

IUPAC2,2-dimethylpropyl N-(3-imidazol-1-ylpropyl)carbamate
SMILESCC(C)(C)COC(=O)NCCCn1ccnc1
InChIInChI=1S/C12H21N3O2/c1-12(2,3)9-17-11(16)14-5-4-7-15-8-6-13-10-15/h6,8,10H,4-5,7,9H2,1-3H3,(H,14,16)
InChIKeyYAEKCOQZOWTRMJ-UHFFFAOYSA-N
MW239.32 g/mol
LogP2.05
Rot. Bonds5

About 2,2-dimethylpropyl N-(3-imidazol-1-ylpropyl)carbamate

2,2-dimethylpropyl N-(3-imidazol-1-ylpropyl)carbamate (PubChem CID 127044791) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 2,2-dimethylpropyl N-(3-imidazol-1-ylpropyl)carbamate.

Molecular Properties

Compound Name2,2-dimethylpropyl N-(3-imidazol-1-ylpropyl)carbamate
PubChem CID127044791
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name2,2-dimethylpropyl N-(3-imidazol-1-ylpropyl)carbamate
SMILESCC(C)(C)COC(=O)NCCCn1ccnc1
InChIInChI=1S/C12H21N3O2/c1-12(2,3)9-17-11(16)14-5-4-7-15-8-6-13-10-15/h6,8,10H,4-5,7,9H2,1-3H3,(H,14,16)
InChIKeyYAEKCOQZOWTRMJ-UHFFFAOYSA-N
XLogP2.05
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2-dimethylpropyl N-(3-imidazol-1-ylpropyl)carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl N-(3-imidazol-1-ylpropyl)carbamate?
The IUPAC name of 2,2-dimethylpropyl N-(3-imidazol-1-ylpropyl)carbamate (CID 127044791) is 2,2-dimethylpropyl N-(3-imidazol-1-ylpropyl)carbamate.
What is the SMILES notation for 2,2-dimethylpropyl N-(3-imidazol-1-ylpropyl)carbamate?
The canonical SMILES for 2,2-dimethylpropyl N-(3-imidazol-1-ylpropyl)carbamate is CC(C)(C)COC(=O)NCCCn1ccnc1.
What is the InChIKey of 2,2-dimethylpropyl N-(3-imidazol-1-ylpropyl)carbamate?
The InChIKey is YAEKCOQZOWTRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-12(2,3)9-17-11(16)14-5-4-7-15-8-6-13-10-15/h6,8,10H,4-5,7,9H2,1-3H3,(H,14,16).
What are the key properties of 2,2-dimethylpropyl N-(3-imidazol-1-ylpropyl)carbamate?
2,2-dimethylpropyl N-(3-imidazol-1-ylpropyl)carbamate has a molecular weight of 239.32 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl N-(3-imidazol-1-ylpropyl)carbamate is sourced from PubChem (CID 127044791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).