[3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(dimethylamino)phenyl]methanone

C20H26N2O — CID 139028884

IUPAC[3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(dimethylamino)phenyl]methanone
SMILESCN(C)c1cccc(C(=O)N2C3CCC2CC(=CC2CC2)C3)c1
InChIInChI=1S/C20H26N2O/c1-21(2)17-5-3-4-16(13-17)20(23)22-18-8-9-19(22)12-15(11-18)10-14-6-7-14/h3-5,10,13-14,18-19H,6-9,11-12H2,1-2H3
InChIKeyBEQUXSYKKKYROW-UHFFFAOYSA-N
MW310.44 g/mol
LogP3.86
Rot. Bonds3

About [3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(dimethylamino)phenyl]methanone

[3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(dimethylamino)phenyl]methanone (PubChem CID 139028884) has the molecular formula C20H26N2O and a molecular weight of 310.44 g/mol. Its IUPAC name is [3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(dimethylamino)phenyl]methanone.

Molecular Properties

Compound Name[3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(dimethylamino)phenyl]methanone
PubChem CID139028884
Molecular FormulaC20H26N2O
Molecular Weight310.44 g/mol
Exact Mass310.20
IUPAC Name[3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(dimethylamino)phenyl]methanone
SMILESCN(C)c1cccc(C(=O)N2C3CCC2CC(=CC2CC2)C3)c1
InChIInChI=1S/C20H26N2O/c1-21(2)17-5-3-4-16(13-17)20(23)22-18-8-9-19(22)12-15(11-18)10-14-6-7-14/h3-5,10,13-14,18-19H,6-9,11-12H2,1-2H3
InChIKeyBEQUXSYKKKYROW-UHFFFAOYSA-N
XLogP3.86
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-(dimethylamino)phenyl]-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 63762514
[3-(dimethylamino)phenyl]-(3-hydroxyazetidin-1-yl)methanone
CID 63104909
N-methyl-3-(4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl)-N-phenylbenzamide
CID 127405935
N-cyclopropyl-3-(dimethylamino)-N-methylbenzamide
CID 110744271
[3-(dimethylamino)phenyl]-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171946466
azepan-1-yl-[3-(dimethylamino)phenyl]methanone
CID 23857554
(3-bromopyrrolidin-1-yl)-[3-(dimethylamino)phenyl]methanone
CID 80677600
[3-(dimethylamino)phenyl]-(4-propan-2-yloxypiperidin-1-yl)methanone
CID 110744037
bis[3-(dimethylamino)phenyl]methanone
CID 14534104
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[3-(dimethylamino)phenyl]methanone
CID 43596235
N-[1-[3-(dimethylamino)benzoyl]piperidin-4-yl]-N-methylmethanesulfonamide
CID 51094004
1-[3-(dimethylamino)benzoyl]pyrrolidine-2-carboxylic acid
CID 43329171

Frequently Asked Questions

What is the IUPAC name of [3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(dimethylamino)phenyl]methanone?
The IUPAC name of [3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(dimethylamino)phenyl]methanone (CID 139028884) is [3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(dimethylamino)phenyl]methanone.
What is the SMILES notation for [3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(dimethylamino)phenyl]methanone?
The canonical SMILES for [3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(dimethylamino)phenyl]methanone is CN(C)c1cccc(C(=O)N2C3CCC2CC(=CC2CC2)C3)c1.
What is the InChIKey of [3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(dimethylamino)phenyl]methanone?
The InChIKey is BEQUXSYKKKYROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O/c1-21(2)17-5-3-4-16(13-17)20(23)22-18-8-9-19(22)12-15(11-18)10-14-6-7-14/h3-5,10,13-14,18-19H,6-9,11-12H2,1-2H3.
What are the key properties of [3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(dimethylamino)phenyl]methanone?
[3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(dimethylamino)phenyl]methanone has a molecular weight of 310.44 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(dimethylamino)phenyl]methanone is sourced from PubChem (CID 139028884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).