2-[benzyl-[(3-bromophenyl)methyl]amino]-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]acetamide

C23H25BrN4O — CID 166027503

IUPAC2-[benzyl-[(3-bromophenyl)methyl]amino]-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]acetamide
SMILESN#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)CN(Cc1ccccc1)Cc1cccc(Br)c1)C2
InChIInChI=1S/C23H25BrN4O/c24-19-8-4-7-18(11-19)14-27(13-17-5-2-1-3-6-17)15-23(29)26-21-12-20-9-10-22(21)28(20)16-25/h1-8,11,20-22H,9-10,12-15H2,(H,26,29)/t20-,21+,22+/m0/s1
InChIKeyQAOZGTBGXKIVKH-BHDDXSALSA-N
MW453.38 g/mol
LogP3.65
Rot. Bonds7

About 2-[benzyl-[(3-bromophenyl)methyl]amino]-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]acetamide

2-[benzyl-[(3-bromophenyl)methyl]amino]-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]acetamide (PubChem CID 166027503) has the molecular formula C23H25BrN4O and a molecular weight of 453.38 g/mol. Its IUPAC name is 2-[benzyl-[(3-bromophenyl)methyl]amino]-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]acetamide.

Molecular Properties

Compound Name2-[benzyl-[(3-bromophenyl)methyl]amino]-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]acetamide
PubChem CID166027503
Molecular FormulaC23H25BrN4O
Molecular Weight453.38 g/mol
Exact Mass452.12
IUPAC Name2-[benzyl-[(3-bromophenyl)methyl]amino]-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]acetamide
SMILESN#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)CN(Cc1ccccc1)Cc1cccc(Br)c1)C2
InChIInChI=1S/C23H25BrN4O/c24-19-8-4-7-18(11-19)14-27(13-17-5-2-1-3-6-17)15-23(29)26-21-12-20-9-10-22(21)28(20)16-25/h1-8,11,20-22H,9-10,12-15H2,(H,26,29)/t20-,21+,22+/m0/s1
InChIKeyQAOZGTBGXKIVKH-BHDDXSALSA-N
XLogP3.65
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.38
LogP ≤ 53.65
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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Related Compounds

US11572374, Example 1-59
CID 162690664
US11572374, Example 1-57
CID 162690732
US11572374, Example 12-28
CID 162690833
US11572374, Example 11-5
CID 166027597
(E)-N-(1-benzylpyrrolidin-3-yl)-3-(5-bromo-2-fluorophenyl)prop-2-enamide
CID 45752296
1-benzyl-N-[(5-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 53520963
2-[2-(3-bromophenyl)pyrrolidin-1-yl]-N-[(2-fluorophenyl)methyl]acetamide
CID 60505308
2-[2-(3-bromophenyl)pyrrolidin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 60513256
(2R)-1-benzyl-N-[(5-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 95271762
(2S)-1-benzyl-N-[(5-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 95271763
2-[(3-bromophenyl)methyl-methylamino]-N-(7-cyano-7-azabicyclo[2.2.1]heptan-2-yl)acetamide
CID 146381880
2-[2-(3-bromophenyl)ethylamino]-N-(7-cyano-7-azabicyclo[2.2.1]heptan-2-yl)acetamide
CID 162690613

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[(3-bromophenyl)methyl]amino]-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]acetamide?
The IUPAC name of 2-[benzyl-[(3-bromophenyl)methyl]amino]-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]acetamide (CID 166027503) is 2-[benzyl-[(3-bromophenyl)methyl]amino]-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]acetamide.
What is the SMILES notation for 2-[benzyl-[(3-bromophenyl)methyl]amino]-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]acetamide?
The canonical SMILES for 2-[benzyl-[(3-bromophenyl)methyl]amino]-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]acetamide is N#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)CN(Cc1ccccc1)Cc1cccc(Br)c1)C2.
What is the InChIKey of 2-[benzyl-[(3-bromophenyl)methyl]amino]-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]acetamide?
The InChIKey is QAOZGTBGXKIVKH-BHDDXSALSA-N. The full InChI is InChI=1S/C23H25BrN4O/c24-19-8-4-7-18(11-19)14-27(13-17-5-2-1-3-6-17)15-23(29)26-21-12-20-9-10-22(21)28(20)16-25/h1-8,11,20-22H,9-10,12-15H2,(H,26,29)/t20-,21+,22+/m0/s1.
What are the key properties of 2-[benzyl-[(3-bromophenyl)methyl]amino]-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]acetamide?
2-[benzyl-[(3-bromophenyl)methyl]amino]-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]acetamide has a molecular weight of 453.38 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[(3-bromophenyl)methyl]amino]-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]acetamide is sourced from PubChem (CID 166027503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).