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

C17H21BrN4O — CID 162690613

IUPAC2-[2-(3-bromophenyl)ethylamino]-N-(7-cyano-7-azabicyclo[2.2.1]heptan-2-yl)acetamide
SMILESN#CN1C2CCC1C(NC(=O)CNCCc1cccc(Br)c1)C2
InChIInChI=1S/C17H21BrN4O/c18-13-3-1-2-12(8-13)6-7-20-10-17(23)21-15-9-14-4-5-16(15)22(14)11-19/h1-3,8,14-16,20H,4-7,9-10H2,(H,21,23)
InChIKeyAXWIQOQDHMERKY-UHFFFAOYSA-N
MW377.29 g/mol
LogP1.78
Rot. Bonds6

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

2-[2-(3-bromophenyl)ethylamino]-N-(7-cyano-7-azabicyclo[2.2.1]heptan-2-yl)acetamide (PubChem CID 162690613) has the molecular formula C17H21BrN4O and a molecular weight of 377.29 g/mol. Its IUPAC name is 2-[2-(3-bromophenyl)ethylamino]-N-(7-cyano-7-azabicyclo[2.2.1]heptan-2-yl)acetamide.

Molecular Properties

Compound Name2-[2-(3-bromophenyl)ethylamino]-N-(7-cyano-7-azabicyclo[2.2.1]heptan-2-yl)acetamide
PubChem CID162690613
Molecular FormulaC17H21BrN4O
Molecular Weight377.29 g/mol
Exact Mass376.09
IUPAC Name2-[2-(3-bromophenyl)ethylamino]-N-(7-cyano-7-azabicyclo[2.2.1]heptan-2-yl)acetamide
SMILESN#CN1C2CCC1C(NC(=O)CNCCc1cccc(Br)c1)C2
InChIInChI=1S/C17H21BrN4O/c18-13-3-1-2-12(8-13)6-7-20-10-17(23)21-15-9-14-4-5-16(15)22(14)11-19/h1-3,8,14-16,20H,4-7,9-10H2,(H,21,23)
InChIKeyAXWIQOQDHMERKY-UHFFFAOYSA-N
XLogP1.78
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.29
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-bromophenyl)ethyl]-2-(cyclopropylamino)acetamide
CID 115158540
1-[[2-(3-bromophenyl)ethylamino]methyl]cyclobutane-1-carboxylic acid
CID 115246618
2-(3-bromophenyl)-N-cyclopentylacetamide
CID 62605138
N-(1-benzylpiperidin-4-yl)-3-(3-bromophenyl)propanamide
CID 127122392
3-amino-N-[2-(3-bromophenyl)ethyl]propanamide
CID 94697083
3-(3-bromophenyl)-N-cyanopropanamide
CID 79193690
2-(3-bromophenyl)-N-[2-(cyclohexylamino)-2-oxoethyl]acetamide
CID 112990967
3-[[2-(3-bromophenyl)ethylamino]methyl]oxetane-3-carbonitrile
CID 115248168
N-(bromomethyl)-2-(3-bromophenyl)ethanamine
CID 115262293
N-[2-(bromomethyl)cyclopentyl]-2-(3-bromophenyl)acetamide
CID 106366253
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(3-bromophenyl)methylsulfanyl]acetamide
CID 126190297
N-[2-(3-bromophenyl)ethyl]-4-methylpiperidine-1-carboxamide
CID 108901581

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenyl)ethylamino]-N-(7-cyano-7-azabicyclo[2.2.1]heptan-2-yl)acetamide?
The IUPAC name of 2-[2-(3-bromophenyl)ethylamino]-N-(7-cyano-7-azabicyclo[2.2.1]heptan-2-yl)acetamide (CID 162690613) is 2-[2-(3-bromophenyl)ethylamino]-N-(7-cyano-7-azabicyclo[2.2.1]heptan-2-yl)acetamide.
What is the SMILES notation for 2-[2-(3-bromophenyl)ethylamino]-N-(7-cyano-7-azabicyclo[2.2.1]heptan-2-yl)acetamide?
The canonical SMILES for 2-[2-(3-bromophenyl)ethylamino]-N-(7-cyano-7-azabicyclo[2.2.1]heptan-2-yl)acetamide is N#CN1C2CCC1C(NC(=O)CNCCc1cccc(Br)c1)C2.
What is the InChIKey of 2-[2-(3-bromophenyl)ethylamino]-N-(7-cyano-7-azabicyclo[2.2.1]heptan-2-yl)acetamide?
The InChIKey is AXWIQOQDHMERKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O/c18-13-3-1-2-12(8-13)6-7-20-10-17(23)21-15-9-14-4-5-16(15)22(14)11-19/h1-3,8,14-16,20H,4-7,9-10H2,(H,21,23).
What are the key properties of 2-[2-(3-bromophenyl)ethylamino]-N-(7-cyano-7-azabicyclo[2.2.1]heptan-2-yl)acetamide?
2-[2-(3-bromophenyl)ethylamino]-N-(7-cyano-7-azabicyclo[2.2.1]heptan-2-yl)acetamide has a molecular weight of 377.29 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromophenyl)ethylamino]-N-(7-cyano-7-azabicyclo[2.2.1]heptan-2-yl)acetamide is sourced from PubChem (CID 162690613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).