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

C14H26N2O3 — CID 103017037

IUPAC1-(3-methoxy-3-methylbutyl)-3-propan-2-yl-1,4-diazepane-2,5-dione
SMILESCOC(C)(C)CCN1CCC(=O)NC(C(C)C)C1=O
InChIInChI=1S/C14H26N2O3/c1-10(2)12-13(18)16(8-6-11(17)15-12)9-7-14(3,4)19-5/h10,12H,6-9H2,1-5H3,(H,15,17)
InChIKeyXWFPCGPLVBIHSK-UHFFFAOYSA-N
MW270.37 g/mol
LogP1.17
Rot. Bonds5

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

1-(3-methoxy-3-methylbutyl)-3-propan-2-yl-1,4-diazepane-2,5-dione (PubChem CID 103017037) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is 1-(3-methoxy-3-methylbutyl)-3-propan-2-yl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(3-methoxy-3-methylbutyl)-3-propan-2-yl-1,4-diazepane-2,5-dione
PubChem CID103017037
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Name1-(3-methoxy-3-methylbutyl)-3-propan-2-yl-1,4-diazepane-2,5-dione
SMILESCOC(C)(C)CCN1CCC(=O)NC(C(C)C)C1=O
InChIInChI=1S/C14H26N2O3/c1-10(2)12-13(18)16(8-6-11(17)15-12)9-7-14(3,4)19-5/h10,12H,6-9H2,1-5H3,(H,15,17)
InChIKeyXWFPCGPLVBIHSK-UHFFFAOYSA-N
XLogP1.17
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-3-methylbutyl)-3-propan-2-yl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(3-methoxy-3-methylbutyl)-3-propan-2-yl-1,4-diazepane-2,5-dione (CID 103017037) is 1-(3-methoxy-3-methylbutyl)-3-propan-2-yl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(3-methoxy-3-methylbutyl)-3-propan-2-yl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(3-methoxy-3-methylbutyl)-3-propan-2-yl-1,4-diazepane-2,5-dione is COC(C)(C)CCN1CCC(=O)NC(C(C)C)C1=O.
What is the InChIKey of 1-(3-methoxy-3-methylbutyl)-3-propan-2-yl-1,4-diazepane-2,5-dione?
The InChIKey is XWFPCGPLVBIHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-10(2)12-13(18)16(8-6-11(17)15-12)9-7-14(3,4)19-5/h10,12H,6-9H2,1-5H3,(H,15,17).
What are the key properties of 1-(3-methoxy-3-methylbutyl)-3-propan-2-yl-1,4-diazepane-2,5-dione?
1-(3-methoxy-3-methylbutyl)-3-propan-2-yl-1,4-diazepane-2,5-dione has a molecular weight of 270.37 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-3-methylbutyl)-3-propan-2-yl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 103017037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).