benzotriazol-1-yl N-hexyl-N-methylcarbamate

C14H20N4O2 — CID 58502754

IUPACbenzotriazol-1-yl N-hexyl-N-methylcarbamate
SMILESCCCCCCN(C)C(=O)On1nnc2ccccc21
InChIInChI=1S/C14H20N4O2/c1-3-4-5-8-11-17(2)14(19)20-18-13-10-7-6-9-12(13)15-16-18/h6-7,9-10H,3-5,8,11H2,1-2H3
InChIKeyRIOMIONJDNOENA-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.49
Rot. Bonds6

About benzotriazol-1-yl N-hexyl-N-methylcarbamate

benzotriazol-1-yl N-hexyl-N-methylcarbamate (PubChem CID 58502754) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is benzotriazol-1-yl N-hexyl-N-methylcarbamate.

Molecular Properties

Compound Namebenzotriazol-1-yl N-hexyl-N-methylcarbamate
PubChem CID58502754
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Namebenzotriazol-1-yl N-hexyl-N-methylcarbamate
SMILESCCCCCCN(C)C(=O)On1nnc2ccccc21
InChIInChI=1S/C14H20N4O2/c1-3-4-5-8-11-17(2)14(19)20-18-13-10-7-6-9-12(13)15-16-18/h6-7,9-10H,3-5,8,11H2,1-2H3
InChIKeyRIOMIONJDNOENA-UHFFFAOYSA-N
XLogP2.49
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl N-hexyl-N-methylcarbamate?
The IUPAC name of benzotriazol-1-yl N-hexyl-N-methylcarbamate (CID 58502754) is benzotriazol-1-yl N-hexyl-N-methylcarbamate.
What is the SMILES notation for benzotriazol-1-yl N-hexyl-N-methylcarbamate?
The canonical SMILES for benzotriazol-1-yl N-hexyl-N-methylcarbamate is CCCCCCN(C)C(=O)On1nnc2ccccc21.
What is the InChIKey of benzotriazol-1-yl N-hexyl-N-methylcarbamate?
The InChIKey is RIOMIONJDNOENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-3-4-5-8-11-17(2)14(19)20-18-13-10-7-6-9-12(13)15-16-18/h6-7,9-10H,3-5,8,11H2,1-2H3.
What are the key properties of benzotriazol-1-yl N-hexyl-N-methylcarbamate?
benzotriazol-1-yl N-hexyl-N-methylcarbamate has a molecular weight of 276.34 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl N-hexyl-N-methylcarbamate is sourced from PubChem (CID 58502754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).