butyl N-(5-cyano-2-ethoxy-4-methylbenzoyl)-N-methylcarbamate

C17H22N2O4 — CID 160600738

IUPACbutyl N-(5-cyano-2-ethoxy-4-methylbenzoyl)-N-methylcarbamate
SMILESCCCCOC(=O)N(C)C(=O)c1cc(C#N)c(C)cc1OCC
InChIInChI=1S/C17H22N2O4/c1-5-7-8-23-17(21)19(4)16(20)14-10-13(11-18)12(3)9-15(14)22-6-2/h9-10H,5-8H2,1-4H3
InChIKeyREFUBNDPRXENTQ-UHFFFAOYSA-N
MW318.37 g/mol
LogP3.27
Rot. Bonds6

About butyl N-(5-cyano-2-ethoxy-4-methylbenzoyl)-N-methylcarbamate

butyl N-(5-cyano-2-ethoxy-4-methylbenzoyl)-N-methylcarbamate (PubChem CID 160600738) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is butyl N-(5-cyano-2-ethoxy-4-methylbenzoyl)-N-methylcarbamate.

Molecular Properties

Compound Namebutyl N-(5-cyano-2-ethoxy-4-methylbenzoyl)-N-methylcarbamate
PubChem CID160600738
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Namebutyl N-(5-cyano-2-ethoxy-4-methylbenzoyl)-N-methylcarbamate
SMILESCCCCOC(=O)N(C)C(=O)c1cc(C#N)c(C)cc1OCC
InChIInChI=1S/C17H22N2O4/c1-5-7-8-23-17(21)19(4)16(20)14-10-13(11-18)12(3)9-15(14)22-6-2/h9-10H,5-8H2,1-4H3
InChIKeyREFUBNDPRXENTQ-UHFFFAOYSA-N
XLogP3.27
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 butyl N-(5-cyano-2-ethoxy-4-methylbenzoyl)-N-methylcarbamate?
The IUPAC name of butyl N-(5-cyano-2-ethoxy-4-methylbenzoyl)-N-methylcarbamate (CID 160600738) is butyl N-(5-cyano-2-ethoxy-4-methylbenzoyl)-N-methylcarbamate.
What is the SMILES notation for butyl N-(5-cyano-2-ethoxy-4-methylbenzoyl)-N-methylcarbamate?
The canonical SMILES for butyl N-(5-cyano-2-ethoxy-4-methylbenzoyl)-N-methylcarbamate is CCCCOC(=O)N(C)C(=O)c1cc(C#N)c(C)cc1OCC.
What is the InChIKey of butyl N-(5-cyano-2-ethoxy-4-methylbenzoyl)-N-methylcarbamate?
The InChIKey is REFUBNDPRXENTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-5-7-8-23-17(21)19(4)16(20)14-10-13(11-18)12(3)9-15(14)22-6-2/h9-10H,5-8H2,1-4H3.
What are the key properties of butyl N-(5-cyano-2-ethoxy-4-methylbenzoyl)-N-methylcarbamate?
butyl N-(5-cyano-2-ethoxy-4-methylbenzoyl)-N-methylcarbamate has a molecular weight of 318.37 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-(5-cyano-2-ethoxy-4-methylbenzoyl)-N-methylcarbamate is sourced from PubChem (CID 160600738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).