3-propan-2-yl-1-(3-propoxypropyl)-1,4-diazepane-2,5-dione

C14H26N2O3 — CID 82947185

IUPAC3-propan-2-yl-1-(3-propoxypropyl)-1,4-diazepane-2,5-dione
SMILESCCCOCCCN1CCC(=O)NC(C(C)C)C1=O
InChIInChI=1S/C14H26N2O3/c1-4-9-19-10-5-7-16-8-6-12(17)15-13(11(2)3)14(16)18/h11,13H,4-10H2,1-3H3,(H,15,17)
InChIKeyBCFGHNMKQFETQP-UHFFFAOYSA-N
MW270.37 g/mol
LogP1.18
Rot. Bonds7

About 3-propan-2-yl-1-(3-propoxypropyl)-1,4-diazepane-2,5-dione

3-propan-2-yl-1-(3-propoxypropyl)-1,4-diazepane-2,5-dione (PubChem CID 82947185) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is 3-propan-2-yl-1-(3-propoxypropyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-propan-2-yl-1-(3-propoxypropyl)-1,4-diazepane-2,5-dione
PubChem CID82947185
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Name3-propan-2-yl-1-(3-propoxypropyl)-1,4-diazepane-2,5-dione
SMILESCCCOCCCN1CCC(=O)NC(C(C)C)C1=O
InChIInChI=1S/C14H26N2O3/c1-4-9-19-10-5-7-16-8-6-12(17)15-13(11(2)3)14(16)18/h11,13H,4-10H2,1-3H3,(H,15,17)
InChIKeyBCFGHNMKQFETQP-UHFFFAOYSA-N
XLogP1.18
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 51.18
H-Bond Donors ≤ 51
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 3-propan-2-yl-1-(3-propoxypropyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3-propan-2-yl-1-(3-propoxypropyl)-1,4-diazepane-2,5-dione (CID 82947185) is 3-propan-2-yl-1-(3-propoxypropyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-propan-2-yl-1-(3-propoxypropyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-propan-2-yl-1-(3-propoxypropyl)-1,4-diazepane-2,5-dione is CCCOCCCN1CCC(=O)NC(C(C)C)C1=O.
What is the InChIKey of 3-propan-2-yl-1-(3-propoxypropyl)-1,4-diazepane-2,5-dione?
The InChIKey is BCFGHNMKQFETQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-4-9-19-10-5-7-16-8-6-12(17)15-13(11(2)3)14(16)18/h11,13H,4-10H2,1-3H3,(H,15,17).
What are the key properties of 3-propan-2-yl-1-(3-propoxypropyl)-1,4-diazepane-2,5-dione?
3-propan-2-yl-1-(3-propoxypropyl)-1,4-diazepane-2,5-dione has a molecular weight of 270.37 g/mol, XLogP of 1.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-1-(3-propoxypropyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 82947185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).