2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(prop-2-enylcarbamoyl)acetamide

C13H22N4O2 — CID 81490385

IUPAC2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(prop-2-enylcarbamoyl)acetamide
SMILESC=CCNC(=O)NC(=O)CN1CCC2CCC(C1)N2
InChIInChI=1S/C13H22N4O2/c1-2-6-14-13(19)16-12(18)9-17-7-5-10-3-4-11(8-17)15-10/h2,10-11,15H,1,3-9H2,(H2,14,16,18,19)
InChIKeyITRWNHMPEQUCJO-UHFFFAOYSA-N
MW266.34 g/mol
LogP-0.18
Rot. Bonds4

About 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(prop-2-enylcarbamoyl)acetamide

2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(prop-2-enylcarbamoyl)acetamide (PubChem CID 81490385) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(prop-2-enylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(prop-2-enylcarbamoyl)acetamide
PubChem CID81490385
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(prop-2-enylcarbamoyl)acetamide
SMILESC=CCNC(=O)NC(=O)CN1CCC2CCC(C1)N2
InChIInChI=1S/C13H22N4O2/c1-2-6-14-13(19)16-12(18)9-17-7-5-10-3-4-11(8-17)15-10/h2,10-11,15H,1,3-9H2,(H2,14,16,18,19)
InChIKeyITRWNHMPEQUCJO-UHFFFAOYSA-N
XLogP-0.18
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(prop-2-enylcarbamoyl)acetamide?
The IUPAC name of 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(prop-2-enylcarbamoyl)acetamide (CID 81490385) is 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(prop-2-enylcarbamoyl)acetamide.
What is the SMILES notation for 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(prop-2-enylcarbamoyl)acetamide?
The canonical SMILES for 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(prop-2-enylcarbamoyl)acetamide is C=CCNC(=O)NC(=O)CN1CCC2CCC(C1)N2.
What is the InChIKey of 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(prop-2-enylcarbamoyl)acetamide?
The InChIKey is ITRWNHMPEQUCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-2-6-14-13(19)16-12(18)9-17-7-5-10-3-4-11(8-17)15-10/h2,10-11,15H,1,3-9H2,(H2,14,16,18,19).
What are the key properties of 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(prop-2-enylcarbamoyl)acetamide?
2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(prop-2-enylcarbamoyl)acetamide has a molecular weight of 266.34 g/mol, XLogP of -0.18, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(prop-2-enylcarbamoyl)acetamide is sourced from PubChem (CID 81490385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).