N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)prop-2-enamide

C10H17N3O — CID 130949482

IUPACN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)prop-2-enamide
SMILESC=CC(=O)NCC1CN2CCN1CC2
InChIInChI=1S/C10H17N3O/c1-2-10(14)11-7-9-8-12-3-5-13(9)6-4-12/h2,9H,1,3-8H2,(H,11,14)
InChIKeyKQLMSHQFLFNEDV-UHFFFAOYSA-N
MW195.27 g/mol
LogP-0.71
Rot. Bonds3

About N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)prop-2-enamide

N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)prop-2-enamide (PubChem CID 130949482) has the molecular formula C10H17N3O and a molecular weight of 195.27 g/mol. Its IUPAC name is N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound NameN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)prop-2-enamide
PubChem CID130949482
Molecular FormulaC10H17N3O
Molecular Weight195.27 g/mol
Exact Mass195.14
IUPAC NameN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)prop-2-enamide
SMILESC=CC(=O)NCC1CN2CCN1CC2
InChIInChI=1S/C10H17N3O/c1-2-10(14)11-7-9-8-12-3-5-13(9)6-4-12/h2,9H,1,3-8H2,(H,11,14)
InChIKeyKQLMSHQFLFNEDV-UHFFFAOYSA-N
XLogP-0.71
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.27
LogP ≤ 5-0.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-cyclohexyl-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)acetamide
CID 90567443
N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-(4-phenylphenyl)acetamide
CID 90567577
1-[(2R)-1,4-diazabicyclo[2.2.2]octan-2-yl]-N-methylmethanamine
CID 97102843
N-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]prop-2-enamide
CID 167842346
N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]prop-2-enamide
CID 146127051
N-(1,5-diazabicyclo[3.2.2]nonan-6-ylmethyl)formamide
CID 131114990
N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-methylsulfinylbenzamide
CID 167951747
N-[(1-butan-2-ylpyrrolidin-3-yl)methyl]prop-2-enamide
CID 139017826
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)pent-4-en-1-one
CID 79968878
N-[(4-hydroxycyclohexyl)methyl]prop-2-enamide
CID 106124120
N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]prop-2-enamide
CID 167927460
N-(2-azaspiro[3.3]heptan-6-ylmethyl)prop-2-enamide
CID 176702448

Frequently Asked Questions

What is the IUPAC name of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)prop-2-enamide?
The IUPAC name of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)prop-2-enamide (CID 130949482) is N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)prop-2-enamide is C=CC(=O)NCC1CN2CCN1CC2.
What is the InChIKey of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)prop-2-enamide?
The InChIKey is KQLMSHQFLFNEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O/c1-2-10(14)11-7-9-8-12-3-5-13(9)6-4-12/h2,9H,1,3-8H2,(H,11,14).
What are the key properties of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)prop-2-enamide?
N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)prop-2-enamide has a molecular weight of 195.27 g/mol, XLogP of -0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 130949482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).