3-butan-2-yl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane-2,5-dione

C16H30N2O3 — CID 64882558

IUPAC3-butan-2-yl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane-2,5-dione
SMILESCCC(C)C1NC(=O)CCN(CCOCCC(C)C)C1=O
InChIInChI=1S/C16H30N2O3/c1-5-13(4)15-16(20)18(8-6-14(19)17-15)9-11-21-10-7-12(2)3/h12-13,15H,5-11H2,1-4H3,(H,17,19)
InChIKeyBJDLABPNQPNRBH-UHFFFAOYSA-N
MW298.43 g/mol
LogP1.81
Rot. Bonds8

About 3-butan-2-yl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane-2,5-dione

3-butan-2-yl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane-2,5-dione (PubChem CID 64882558) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is 3-butan-2-yl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-butan-2-yl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane-2,5-dione
PubChem CID64882558
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Name3-butan-2-yl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane-2,5-dione
SMILESCCC(C)C1NC(=O)CCN(CCOCCC(C)C)C1=O
InChIInChI=1S/C16H30N2O3/c1-5-13(4)15-16(20)18(8-6-14(19)17-15)9-11-21-10-7-12(2)3/h12-13,15H,5-11H2,1-4H3,(H,17,19)
InChIKeyBJDLABPNQPNRBH-UHFFFAOYSA-N
XLogP1.81
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 51.81
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-butan-2-yl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane-2,5-dione?
The IUPAC name of 3-butan-2-yl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane-2,5-dione (CID 64882558) is 3-butan-2-yl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-butan-2-yl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-butan-2-yl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane-2,5-dione is CCC(C)C1NC(=O)CCN(CCOCCC(C)C)C1=O.
What is the InChIKey of 3-butan-2-yl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane-2,5-dione?
The InChIKey is BJDLABPNQPNRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-5-13(4)15-16(20)18(8-6-14(19)17-15)9-11-21-10-7-12(2)3/h12-13,15H,5-11H2,1-4H3,(H,17,19).
What are the key properties of 3-butan-2-yl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane-2,5-dione?
3-butan-2-yl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane-2,5-dione has a molecular weight of 298.43 g/mol, XLogP of 1.81, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64882558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).