(3-amino-1-azabicyclo[2.2.2]octan-2-yl)urea

C8H16N4O — CID 22055147

IUPAC(3-amino-1-azabicyclo[2.2.2]octan-2-yl)urea
SMILESNC(=O)NC1C(N)C2CCN1CC2
InChIInChI=1S/C8H16N4O/c9-6-5-1-3-12(4-2-5)7(6)11-8(10)13/h5-7H,1-4,9H2,(H3,10,11,13)
InChIKeyRVQDRLNKCSAKGW-UHFFFAOYSA-N
MW184.24 g/mol
LogP-0.97
Rot. Bonds1

About (3-amino-1-azabicyclo[2.2.2]octan-2-yl)urea

(3-amino-1-azabicyclo[2.2.2]octan-2-yl)urea (PubChem CID 22055147) has the molecular formula C8H16N4O and a molecular weight of 184.24 g/mol. Its IUPAC name is (3-amino-1-azabicyclo[2.2.2]octan-2-yl)urea.

Molecular Properties

Compound Name(3-amino-1-azabicyclo[2.2.2]octan-2-yl)urea
PubChem CID22055147
Molecular FormulaC8H16N4O
Molecular Weight184.24 g/mol
Exact Mass184.13
IUPAC Name(3-amino-1-azabicyclo[2.2.2]octan-2-yl)urea
SMILESNC(=O)NC1C(N)C2CCN1CC2
InChIInChI=1S/C8H16N4O/c9-6-5-1-3-12(4-2-5)7(6)11-8(10)13/h5-7H,1-4,9H2,(H3,10,11,13)
InChIKeyRVQDRLNKCSAKGW-UHFFFAOYSA-N
XLogP-0.97
TPSA84.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 5-0.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-amino-1-azabicyclo[2.2.2]octan-2-yl)urea?
The IUPAC name of (3-amino-1-azabicyclo[2.2.2]octan-2-yl)urea (CID 22055147) is (3-amino-1-azabicyclo[2.2.2]octan-2-yl)urea.
What is the SMILES notation for (3-amino-1-azabicyclo[2.2.2]octan-2-yl)urea?
The canonical SMILES for (3-amino-1-azabicyclo[2.2.2]octan-2-yl)urea is NC(=O)NC1C(N)C2CCN1CC2.
What is the InChIKey of (3-amino-1-azabicyclo[2.2.2]octan-2-yl)urea?
The InChIKey is RVQDRLNKCSAKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4O/c9-6-5-1-3-12(4-2-5)7(6)11-8(10)13/h5-7H,1-4,9H2,(H3,10,11,13).
What are the key properties of (3-amino-1-azabicyclo[2.2.2]octan-2-yl)urea?
(3-amino-1-azabicyclo[2.2.2]octan-2-yl)urea has a molecular weight of 184.24 g/mol, XLogP of -0.97, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-1-azabicyclo[2.2.2]octan-2-yl)urea is sourced from PubChem (CID 22055147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).