1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(prop-2-enylamino)ethanone

C13H23N3O — CID 79278808

IUPAC1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(prop-2-enylamino)ethanone
SMILESC=CCNCC(=O)N1CCC2CCC(C1)N2C
InChIInChI=1S/C13H23N3O/c1-3-7-14-9-13(17)16-8-6-11-4-5-12(10-16)15(11)2/h3,11-12,14H,1,4-10H2,2H3
InChIKeyIHJORMIVTNECKJ-UHFFFAOYSA-N
MW237.35 g/mol
LogP0.46
Rot. Bonds4

About 1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(prop-2-enylamino)ethanone

1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(prop-2-enylamino)ethanone (PubChem CID 79278808) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(prop-2-enylamino)ethanone.

Molecular Properties

Compound Name1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(prop-2-enylamino)ethanone
PubChem CID79278808
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(prop-2-enylamino)ethanone
SMILESC=CCNCC(=O)N1CCC2CCC(C1)N2C
InChIInChI=1S/C13H23N3O/c1-3-7-14-9-13(17)16-8-6-11-4-5-12(10-16)15(11)2/h3,11-12,14H,1,4-10H2,2H3
InChIKeyIHJORMIVTNECKJ-UHFFFAOYSA-N
XLogP0.46
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(prop-2-enylamino)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
CID 79280161
1-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]prop-2-en-1-one
CID 124671083
1-[2-(prop-2-enylamino)acetyl]piperidine-4-carboxylic acid
CID 79279797
1-[3-(dimethylamino)piperidin-1-yl]-2-(prop-2-enylamino)ethanone
CID 79280252
1-[4-(diethylaminomethyl)piperidin-1-yl]-2-(prop-2-enylamino)ethanone
CID 79279608
2-(ethylamino)-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanone
CID 63167256
5-hydroxy-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)pentan-1-one
CID 79209523
2-(prop-2-enylamino)-1-(3-propoxypiperidin-1-yl)ethanone
CID 79278895
9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 79116776
2-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)prop-2-en-1-one
CID 131002516
9-methyl-N-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 115667395
6-amino-4-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)hexan-1-one
CID 79171040

Frequently Asked Questions

What is the IUPAC name of 1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(prop-2-enylamino)ethanone?
The IUPAC name of 1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(prop-2-enylamino)ethanone (CID 79278808) is 1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(prop-2-enylamino)ethanone.
What is the SMILES notation for 1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(prop-2-enylamino)ethanone?
The canonical SMILES for 1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(prop-2-enylamino)ethanone is C=CCNCC(=O)N1CCC2CCC(C1)N2C.
What is the InChIKey of 1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(prop-2-enylamino)ethanone?
The InChIKey is IHJORMIVTNECKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-3-7-14-9-13(17)16-8-6-11-4-5-12(10-16)15(11)2/h3,11-12,14H,1,4-10H2,2H3.
What are the key properties of 1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(prop-2-enylamino)ethanone?
1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(prop-2-enylamino)ethanone has a molecular weight of 237.35 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(prop-2-enylamino)ethanone is sourced from PubChem (CID 79278808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).