2-ethylhexyl N-(3-imidazol-1-ylpropyl)carbamate

C15H27N3O2 — CID 127045619

IUPAC2-ethylhexyl N-(3-imidazol-1-ylpropyl)carbamate
SMILESCCCCC(CC)COC(=O)NCCCn1ccnc1
InChIInChI=1S/C15H27N3O2/c1-3-5-7-14(4-2)12-20-15(19)17-8-6-10-18-11-9-16-13-18/h9,11,13-14H,3-8,10,12H2,1-2H3,(H,17,19)
InChIKeyBQNSRQCVDJAGEZ-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.22
Rot. Bonds10

About 2-ethylhexyl N-(3-imidazol-1-ylpropyl)carbamate

2-ethylhexyl N-(3-imidazol-1-ylpropyl)carbamate (PubChem CID 127045619) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 g/mol. Its IUPAC name is 2-ethylhexyl N-(3-imidazol-1-ylpropyl)carbamate.

Molecular Properties

Compound Name2-ethylhexyl N-(3-imidazol-1-ylpropyl)carbamate
PubChem CID127045619
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC Name2-ethylhexyl N-(3-imidazol-1-ylpropyl)carbamate
SMILESCCCCC(CC)COC(=O)NCCCn1ccnc1
InChIInChI=1S/C15H27N3O2/c1-3-5-7-14(4-2)12-20-15(19)17-8-6-10-18-11-9-16-13-18/h9,11,13-14H,3-8,10,12H2,1-2H3,(H,17,19)
InChIKeyBQNSRQCVDJAGEZ-UHFFFAOYSA-N
XLogP3.22
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.22
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 2-ethylhexyl N-(3-imidazol-1-ylpropyl)carbamate?
The IUPAC name of 2-ethylhexyl N-(3-imidazol-1-ylpropyl)carbamate (CID 127045619) is 2-ethylhexyl N-(3-imidazol-1-ylpropyl)carbamate.
What is the SMILES notation for 2-ethylhexyl N-(3-imidazol-1-ylpropyl)carbamate?
The canonical SMILES for 2-ethylhexyl N-(3-imidazol-1-ylpropyl)carbamate is CCCCC(CC)COC(=O)NCCCn1ccnc1.
What is the InChIKey of 2-ethylhexyl N-(3-imidazol-1-ylpropyl)carbamate?
The InChIKey is BQNSRQCVDJAGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2/c1-3-5-7-14(4-2)12-20-15(19)17-8-6-10-18-11-9-16-13-18/h9,11,13-14H,3-8,10,12H2,1-2H3,(H,17,19).
What are the key properties of 2-ethylhexyl N-(3-imidazol-1-ylpropyl)carbamate?
2-ethylhexyl N-(3-imidazol-1-ylpropyl)carbamate has a molecular weight of 281.40 g/mol, XLogP of 3.22, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl N-(3-imidazol-1-ylpropyl)carbamate is sourced from PubChem (CID 127045619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).