3-butan-2-yl-7-methyl-1-propan-2-yl-1,4-diazepane-2,5-dione

C13H24N2O2 — CID 64881975

IUPAC3-butan-2-yl-7-methyl-1-propan-2-yl-1,4-diazepane-2,5-dione
SMILESCCC(C)C1NC(=O)CC(C)N(C(C)C)C1=O
InChIInChI=1S/C13H24N2O2/c1-6-9(4)12-13(17)15(8(2)3)10(5)7-11(16)14-12/h8-10,12H,6-7H2,1-5H3,(H,14,16)
InChIKeySLRPONGRVUCMQD-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.55
Rot. Bonds3

About 3-butan-2-yl-7-methyl-1-propan-2-yl-1,4-diazepane-2,5-dione

3-butan-2-yl-7-methyl-1-propan-2-yl-1,4-diazepane-2,5-dione (PubChem CID 64881975) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 3-butan-2-yl-7-methyl-1-propan-2-yl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-butan-2-yl-7-methyl-1-propan-2-yl-1,4-diazepane-2,5-dione
PubChem CID64881975
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Name3-butan-2-yl-7-methyl-1-propan-2-yl-1,4-diazepane-2,5-dione
SMILESCCC(C)C1NC(=O)CC(C)N(C(C)C)C1=O
InChIInChI=1S/C13H24N2O2/c1-6-9(4)12-13(17)15(8(2)3)10(5)7-11(16)14-12/h8-10,12H,6-7H2,1-5H3,(H,14,16)
InChIKeySLRPONGRVUCMQD-UHFFFAOYSA-N
XLogP1.55
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-7-methyl-1-propan-2-yl-1,4-diazepane-2,5-dione?
The IUPAC name of 3-butan-2-yl-7-methyl-1-propan-2-yl-1,4-diazepane-2,5-dione (CID 64881975) is 3-butan-2-yl-7-methyl-1-propan-2-yl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-butan-2-yl-7-methyl-1-propan-2-yl-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-butan-2-yl-7-methyl-1-propan-2-yl-1,4-diazepane-2,5-dione is CCC(C)C1NC(=O)CC(C)N(C(C)C)C1=O.
What is the InChIKey of 3-butan-2-yl-7-methyl-1-propan-2-yl-1,4-diazepane-2,5-dione?
The InChIKey is SLRPONGRVUCMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-6-9(4)12-13(17)15(8(2)3)10(5)7-11(16)14-12/h8-10,12H,6-7H2,1-5H3,(H,14,16).
What are the key properties of 3-butan-2-yl-7-methyl-1-propan-2-yl-1,4-diazepane-2,5-dione?
3-butan-2-yl-7-methyl-1-propan-2-yl-1,4-diazepane-2,5-dione has a molecular weight of 240.35 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-7-methyl-1-propan-2-yl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64881975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).