2-(1,4-diazepan-1-yl)-2-oxo-N-(oxolan-3-ylmethyl)acetamide

C12H21N3O3 — CID 62822810

IUPAC2-(1,4-diazepan-1-yl)-2-oxo-N-(oxolan-3-ylmethyl)acetamide
SMILESO=C(NCC1CCOC1)C(=O)N1CCCNCC1
InChIInChI=1S/C12H21N3O3/c16-11(14-8-10-2-7-18-9-10)12(17)15-5-1-3-13-4-6-15/h10,13H,1-9H2,(H,14,16)
InChIKeyRMXUSWJDMLCJJQ-UHFFFAOYSA-N
MW255.32 g/mol
LogP-1.04
Rot. Bonds2

About 2-(1,4-diazepan-1-yl)-2-oxo-N-(oxolan-3-ylmethyl)acetamide

2-(1,4-diazepan-1-yl)-2-oxo-N-(oxolan-3-ylmethyl)acetamide (PubChem CID 62822810) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-2-oxo-N-(oxolan-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-2-oxo-N-(oxolan-3-ylmethyl)acetamide
PubChem CID62822810
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name2-(1,4-diazepan-1-yl)-2-oxo-N-(oxolan-3-ylmethyl)acetamide
SMILESO=C(NCC1CCOC1)C(=O)N1CCCNCC1
InChIInChI=1S/C12H21N3O3/c16-11(14-8-10-2-7-18-9-10)12(17)15-5-1-3-13-4-6-15/h10,13H,1-9H2,(H,14,16)
InChIKeyRMXUSWJDMLCJJQ-UHFFFAOYSA-N
XLogP-1.04
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 5-1.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-2-oxo-N-(oxolan-3-ylmethyl)acetamide?
The IUPAC name of 2-(1,4-diazepan-1-yl)-2-oxo-N-(oxolan-3-ylmethyl)acetamide (CID 62822810) is 2-(1,4-diazepan-1-yl)-2-oxo-N-(oxolan-3-ylmethyl)acetamide.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-2-oxo-N-(oxolan-3-ylmethyl)acetamide?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-2-oxo-N-(oxolan-3-ylmethyl)acetamide is O=C(NCC1CCOC1)C(=O)N1CCCNCC1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-2-oxo-N-(oxolan-3-ylmethyl)acetamide?
The InChIKey is RMXUSWJDMLCJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c16-11(14-8-10-2-7-18-9-10)12(17)15-5-1-3-13-4-6-15/h10,13H,1-9H2,(H,14,16).
What are the key properties of 2-(1,4-diazepan-1-yl)-2-oxo-N-(oxolan-3-ylmethyl)acetamide?
2-(1,4-diazepan-1-yl)-2-oxo-N-(oxolan-3-ylmethyl)acetamide has a molecular weight of 255.32 g/mol, XLogP of -1.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-2-oxo-N-(oxolan-3-ylmethyl)acetamide is sourced from PubChem (CID 62822810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).