2,4,4-trimethylpentyl N-(3-imidazol-1-ylpropyl)carbamate

C15H27N3O2 — CID 127043651

IUPAC2,4,4-trimethylpentyl N-(3-imidazol-1-ylpropyl)carbamate
SMILESCC(COC(=O)NCCCn1ccnc1)CC(C)(C)C
InChIInChI=1S/C15H27N3O2/c1-13(10-15(2,3)4)11-20-14(19)17-6-5-8-18-9-7-16-12-18/h7,9,12-13H,5-6,8,10-11H2,1-4H3,(H,17,19)
InChIKeyIBOKQXLOHKTXOS-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.07
Rot. Bonds7

About 2,4,4-trimethylpentyl N-(3-imidazol-1-ylpropyl)carbamate

2,4,4-trimethylpentyl N-(3-imidazol-1-ylpropyl)carbamate (PubChem CID 127043651) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 g/mol. Its IUPAC name is 2,4,4-trimethylpentyl N-(3-imidazol-1-ylpropyl)carbamate.

Molecular Properties

Compound Name2,4,4-trimethylpentyl N-(3-imidazol-1-ylpropyl)carbamate
PubChem CID127043651
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC Name2,4,4-trimethylpentyl N-(3-imidazol-1-ylpropyl)carbamate
SMILESCC(COC(=O)NCCCn1ccnc1)CC(C)(C)C
InChIInChI=1S/C15H27N3O2/c1-13(10-15(2,3)4)11-20-14(19)17-6-5-8-18-9-7-16-12-18/h7,9,12-13H,5-6,8,10-11H2,1-4H3,(H,17,19)
InChIKeyIBOKQXLOHKTXOS-UHFFFAOYSA-N
XLogP3.07
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,4,4-trimethylpentyl 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 2,4,4-trimethylpentyl N-(3-imidazol-1-ylpropyl)carbamate?
The IUPAC name of 2,4,4-trimethylpentyl N-(3-imidazol-1-ylpropyl)carbamate (CID 127043651) is 2,4,4-trimethylpentyl N-(3-imidazol-1-ylpropyl)carbamate.
What is the SMILES notation for 2,4,4-trimethylpentyl N-(3-imidazol-1-ylpropyl)carbamate?
The canonical SMILES for 2,4,4-trimethylpentyl N-(3-imidazol-1-ylpropyl)carbamate is CC(COC(=O)NCCCn1ccnc1)CC(C)(C)C.
What is the InChIKey of 2,4,4-trimethylpentyl N-(3-imidazol-1-ylpropyl)carbamate?
The InChIKey is IBOKQXLOHKTXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2/c1-13(10-15(2,3)4)11-20-14(19)17-6-5-8-18-9-7-16-12-18/h7,9,12-13H,5-6,8,10-11H2,1-4H3,(H,17,19).
What are the key properties of 2,4,4-trimethylpentyl N-(3-imidazol-1-ylpropyl)carbamate?
2,4,4-trimethylpentyl N-(3-imidazol-1-ylpropyl)carbamate has a molecular weight of 281.40 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethylpentyl N-(3-imidazol-1-ylpropyl)carbamate is sourced from PubChem (CID 127043651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).