2-[(3-bromophenyl)methyl-methylamino]-N-(7-cyano-7-azabicyclo[2.2.1]heptan-2-yl)acetamide

C17H21BrN4O — CID 146381880

IUPAC2-[(3-bromophenyl)methyl-methylamino]-N-(7-cyano-7-azabicyclo[2.2.1]heptan-2-yl)acetamide
SMILESCN(CC(=O)NC1CC2CCC1N2C#N)Cc1cccc(Br)c1
InChIInChI=1S/C17H21BrN4O/c1-21(9-12-3-2-4-13(18)7-12)10-17(23)20-15-8-14-5-6-16(15)22(14)11-19/h2-4,7,14-16H,5-6,8-10H2,1H3,(H,20,23)
InChIKeyGBLXSYMGTMJVHX-UHFFFAOYSA-N
MW377.29 g/mol
LogP2.08
Rot. Bonds5

About 2-[(3-bromophenyl)methyl-methylamino]-N-(7-cyano-7-azabicyclo[2.2.1]heptan-2-yl)acetamide

2-[(3-bromophenyl)methyl-methylamino]-N-(7-cyano-7-azabicyclo[2.2.1]heptan-2-yl)acetamide (PubChem CID 146381880) has the molecular formula C17H21BrN4O and a molecular weight of 377.29 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-methylamino]-N-(7-cyano-7-azabicyclo[2.2.1]heptan-2-yl)acetamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-methylamino]-N-(7-cyano-7-azabicyclo[2.2.1]heptan-2-yl)acetamide
PubChem CID146381880
Molecular FormulaC17H21BrN4O
Molecular Weight377.29 g/mol
Exact Mass376.09
IUPAC Name2-[(3-bromophenyl)methyl-methylamino]-N-(7-cyano-7-azabicyclo[2.2.1]heptan-2-yl)acetamide
SMILESCN(CC(=O)NC1CC2CCC1N2C#N)Cc1cccc(Br)c1
InChIInChI=1S/C17H21BrN4O/c1-21(9-12-3-2-4-13(18)7-12)10-17(23)20-15-8-14-5-6-16(15)22(14)11-19/h2-4,7,14-16H,5-6,8-10H2,1H3,(H,20,23)
InChIKeyGBLXSYMGTMJVHX-UHFFFAOYSA-N
XLogP2.08
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.29
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-methylamino]-N-(7-cyano-7-azabicyclo[2.2.1]heptan-2-yl)acetamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-methylamino]-N-(7-cyano-7-azabicyclo[2.2.1]heptan-2-yl)acetamide (CID 146381880) is 2-[(3-bromophenyl)methyl-methylamino]-N-(7-cyano-7-azabicyclo[2.2.1]heptan-2-yl)acetamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-methylamino]-N-(7-cyano-7-azabicyclo[2.2.1]heptan-2-yl)acetamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-methylamino]-N-(7-cyano-7-azabicyclo[2.2.1]heptan-2-yl)acetamide is CN(CC(=O)NC1CC2CCC1N2C#N)Cc1cccc(Br)c1.
What is the InChIKey of 2-[(3-bromophenyl)methyl-methylamino]-N-(7-cyano-7-azabicyclo[2.2.1]heptan-2-yl)acetamide?
The InChIKey is GBLXSYMGTMJVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O/c1-21(9-12-3-2-4-13(18)7-12)10-17(23)20-15-8-14-5-6-16(15)22(14)11-19/h2-4,7,14-16H,5-6,8-10H2,1H3,(H,20,23).
What are the key properties of 2-[(3-bromophenyl)methyl-methylamino]-N-(7-cyano-7-azabicyclo[2.2.1]heptan-2-yl)acetamide?
2-[(3-bromophenyl)methyl-methylamino]-N-(7-cyano-7-azabicyclo[2.2.1]heptan-2-yl)acetamide has a molecular weight of 377.29 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl-methylamino]-N-(7-cyano-7-azabicyclo[2.2.1]heptan-2-yl)acetamide is sourced from PubChem (CID 146381880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).