3-butyl-5,6-ditert-butyl-1,7-dihydro-1,3-diazepine-2,4-dione

C17H30N2O2 — CID 20872090

IUPAC3-butyl-5,6-ditert-butyl-1,7-dihydro-1,3-diazepine-2,4-dione
SMILESCCCCN1C(=O)NCC(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C17H30N2O2/c1-8-9-10-19-14(20)13(17(5,6)7)12(16(2,3)4)11-18-15(19)21/h8-11H2,1-7H3,(H,18,21)
InChIKeyMHSXWAZUZWTBQN-UHFFFAOYSA-N
MW294.44 g/mol
LogP3.73
Rot. Bonds3

About 3-butyl-5,6-ditert-butyl-1,7-dihydro-1,3-diazepine-2,4-dione

3-butyl-5,6-ditert-butyl-1,7-dihydro-1,3-diazepine-2,4-dione (PubChem CID 20872090) has the molecular formula C17H30N2O2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 3-butyl-5,6-ditert-butyl-1,7-dihydro-1,3-diazepine-2,4-dione.

Molecular Properties

Compound Name3-butyl-5,6-ditert-butyl-1,7-dihydro-1,3-diazepine-2,4-dione
PubChem CID20872090
Molecular FormulaC17H30N2O2
Molecular Weight294.44 g/mol
Exact Mass294.23
IUPAC Name3-butyl-5,6-ditert-butyl-1,7-dihydro-1,3-diazepine-2,4-dione
SMILESCCCCN1C(=O)NCC(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C17H30N2O2/c1-8-9-10-19-14(20)13(17(5,6)7)12(16(2,3)4)11-18-15(19)21/h8-11H2,1-7H3,(H,18,21)
InChIKeyMHSXWAZUZWTBQN-UHFFFAOYSA-N
XLogP3.73
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-5,6-ditert-butyl-1,7-dihydro-1,3-diazepine-2,4-dione?
The IUPAC name of 3-butyl-5,6-ditert-butyl-1,7-dihydro-1,3-diazepine-2,4-dione (CID 20872090) is 3-butyl-5,6-ditert-butyl-1,7-dihydro-1,3-diazepine-2,4-dione.
What is the SMILES notation for 3-butyl-5,6-ditert-butyl-1,7-dihydro-1,3-diazepine-2,4-dione?
The canonical SMILES for 3-butyl-5,6-ditert-butyl-1,7-dihydro-1,3-diazepine-2,4-dione is CCCCN1C(=O)NCC(C(C)(C)C)=C(C(C)(C)C)C1=O.
What is the InChIKey of 3-butyl-5,6-ditert-butyl-1,7-dihydro-1,3-diazepine-2,4-dione?
The InChIKey is MHSXWAZUZWTBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O2/c1-8-9-10-19-14(20)13(17(5,6)7)12(16(2,3)4)11-18-15(19)21/h8-11H2,1-7H3,(H,18,21).
What are the key properties of 3-butyl-5,6-ditert-butyl-1,7-dihydro-1,3-diazepine-2,4-dione?
3-butyl-5,6-ditert-butyl-1,7-dihydro-1,3-diazepine-2,4-dione has a molecular weight of 294.44 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5,6-ditert-butyl-1,7-dihydro-1,3-diazepine-2,4-dione is sourced from PubChem (CID 20872090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).