[4-(diethylamino)-4-oxobutyl] N,N-diethylcarbamate

C13H26N2O3 — CID 122517580

IUPAC[4-(diethylamino)-4-oxobutyl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)CCCOC(=O)N(CC)CC
InChIInChI=1S/C13H26N2O3/c1-5-14(6-2)12(16)10-9-11-18-13(17)15(7-3)8-4/h5-11H2,1-4H3
InChIKeySHQQJJVPJHELDQ-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.11
Rot. Bonds8

About [4-(diethylamino)-4-oxobutyl] N,N-diethylcarbamate

[4-(diethylamino)-4-oxobutyl] N,N-diethylcarbamate (PubChem CID 122517580) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is [4-(diethylamino)-4-oxobutyl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[4-(diethylamino)-4-oxobutyl] N,N-diethylcarbamate
PubChem CID122517580
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name[4-(diethylamino)-4-oxobutyl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)CCCOC(=O)N(CC)CC
InChIInChI=1S/C13H26N2O3/c1-5-14(6-2)12(16)10-9-11-18-13(17)15(7-3)8-4/h5-11H2,1-4H3
InChIKeySHQQJJVPJHELDQ-UHFFFAOYSA-N
XLogP2.11
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [4-(diethylamino)-4-oxobutyl] N,N-diethylcarbamate?
The IUPAC name of [4-(diethylamino)-4-oxobutyl] N,N-diethylcarbamate (CID 122517580) is [4-(diethylamino)-4-oxobutyl] N,N-diethylcarbamate.
What is the SMILES notation for [4-(diethylamino)-4-oxobutyl] N,N-diethylcarbamate?
The canonical SMILES for [4-(diethylamino)-4-oxobutyl] N,N-diethylcarbamate is CCN(CC)C(=O)CCCOC(=O)N(CC)CC.
What is the InChIKey of [4-(diethylamino)-4-oxobutyl] N,N-diethylcarbamate?
The InChIKey is SHQQJJVPJHELDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-5-14(6-2)12(16)10-9-11-18-13(17)15(7-3)8-4/h5-11H2,1-4H3.
What are the key properties of [4-(diethylamino)-4-oxobutyl] N,N-diethylcarbamate?
[4-(diethylamino)-4-oxobutyl] N,N-diethylcarbamate has a molecular weight of 258.36 g/mol, XLogP of 2.11, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(diethylamino)-4-oxobutyl] N,N-diethylcarbamate is sourced from PubChem (CID 122517580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).