3,3-dimethylbutyl N-(3-imidazol-1-ylpropyl)carbamate

C13H23N3O2 — CID 127045618

IUPAC3,3-dimethylbutyl N-(3-imidazol-1-ylpropyl)carbamate
SMILESCC(C)(C)CCOC(=O)NCCCn1ccnc1
InChIInChI=1S/C13H23N3O2/c1-13(2,3)5-10-18-12(17)15-6-4-8-16-9-7-14-11-16/h7,9,11H,4-6,8,10H2,1-3H3,(H,15,17)
InChIKeyUMSKOTIXSQHHMC-UHFFFAOYSA-N
MW253.35 g/mol
LogP2.44
Rot. Bonds6

About 3,3-dimethylbutyl N-(3-imidazol-1-ylpropyl)carbamate

3,3-dimethylbutyl N-(3-imidazol-1-ylpropyl)carbamate (PubChem CID 127045618) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 3,3-dimethylbutyl N-(3-imidazol-1-ylpropyl)carbamate.

Molecular Properties

Compound Name3,3-dimethylbutyl N-(3-imidazol-1-ylpropyl)carbamate
PubChem CID127045618
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name3,3-dimethylbutyl N-(3-imidazol-1-ylpropyl)carbamate
SMILESCC(C)(C)CCOC(=O)NCCCn1ccnc1
InChIInChI=1S/C13H23N3O2/c1-13(2,3)5-10-18-12(17)15-6-4-8-16-9-7-14-11-16/h7,9,11H,4-6,8,10H2,1-3H3,(H,15,17)
InChIKeyUMSKOTIXSQHHMC-UHFFFAOYSA-N
XLogP2.44
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.44
H-Bond Donors ≤ 51
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-dimethylbutyl N-(3-imidazol-1-ylpropyl)carbamate?
The IUPAC name of 3,3-dimethylbutyl N-(3-imidazol-1-ylpropyl)carbamate (CID 127045618) is 3,3-dimethylbutyl N-(3-imidazol-1-ylpropyl)carbamate.
What is the SMILES notation for 3,3-dimethylbutyl N-(3-imidazol-1-ylpropyl)carbamate?
The canonical SMILES for 3,3-dimethylbutyl N-(3-imidazol-1-ylpropyl)carbamate is CC(C)(C)CCOC(=O)NCCCn1ccnc1.
What is the InChIKey of 3,3-dimethylbutyl N-(3-imidazol-1-ylpropyl)carbamate?
The InChIKey is UMSKOTIXSQHHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-13(2,3)5-10-18-12(17)15-6-4-8-16-9-7-14-11-16/h7,9,11H,4-6,8,10H2,1-3H3,(H,15,17).
What are the key properties of 3,3-dimethylbutyl N-(3-imidazol-1-ylpropyl)carbamate?
3,3-dimethylbutyl N-(3-imidazol-1-ylpropyl)carbamate has a molecular weight of 253.35 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutyl N-(3-imidazol-1-ylpropyl)carbamate is sourced from PubChem (CID 127045618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).