2-[[1-(5-bromo-2-formylphenyl)cyclopropyl]methyl-methylamino]acetamide;1-(oxetan-3-yl)pyrrolidine

C21H30BrN3O3 — CID 166106490

IUPAC2-[[1-(5-bromo-2-formylphenyl)cyclopropyl]methyl-methylamino]acetamide;1-(oxetan-3-yl)pyrrolidine
SMILESC1CCN(C2COC2)C1.CN(CC(N)=O)CC1(c2cc(Br)ccc2C=O)CC1
InChIInChI=1S/C14H17BrN2O2.C7H13NO/c1-17(7-13(16)19)9-14(4-5-14)12-6-11(15)3-2-10(12)8-18;1-2-4-8(3-1)7-5-9-6-7/h2-3,6,8H,4-5,7,9H2,1H3,(H2,16,19);7H,1-6H2
InChIKeyUPDVCOMOCGBBQK-UHFFFAOYSA-N
MW452.39 g/mol
LogP2.19
Rot. Bonds7

About 2-[[1-(5-bromo-2-formylphenyl)cyclopropyl]methyl-methylamino]acetamide;1-(oxetan-3-yl)pyrrolidine

2-[[1-(5-bromo-2-formylphenyl)cyclopropyl]methyl-methylamino]acetamide;1-(oxetan-3-yl)pyrrolidine (PubChem CID 166106490) has the molecular formula C21H30BrN3O3 and a molecular weight of 452.39 g/mol. Its IUPAC name is 2-[[1-(5-bromo-2-formylphenyl)cyclopropyl]methyl-methylamino]acetamide;1-(oxetan-3-yl)pyrrolidine.

Molecular Properties

Compound Name2-[[1-(5-bromo-2-formylphenyl)cyclopropyl]methyl-methylamino]acetamide;1-(oxetan-3-yl)pyrrolidine
PubChem CID166106490
Molecular FormulaC21H30BrN3O3
Molecular Weight452.39 g/mol
Exact Mass451.15
IUPAC Name2-[[1-(5-bromo-2-formylphenyl)cyclopropyl]methyl-methylamino]acetamide;1-(oxetan-3-yl)pyrrolidine
SMILESC1CCN(C2COC2)C1.CN(CC(N)=O)CC1(c2cc(Br)ccc2C=O)CC1
InChIInChI=1S/C14H17BrN2O2.C7H13NO/c1-17(7-13(16)19)9-14(4-5-14)12-6-11(15)3-2-10(12)8-18;1-2-4-8(3-1)7-5-9-6-7/h2-3,6,8H,4-5,7,9H2,1H3,(H2,16,19);7H,1-6H2
InChIKeyUPDVCOMOCGBBQK-UHFFFAOYSA-N
XLogP2.19
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.39
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(5-bromo-2-formylphenyl)cyclopropyl]methyl-methylamino]acetamide;1-(oxetan-3-yl)pyrrolidine?
The IUPAC name of 2-[[1-(5-bromo-2-formylphenyl)cyclopropyl]methyl-methylamino]acetamide;1-(oxetan-3-yl)pyrrolidine (CID 166106490) is 2-[[1-(5-bromo-2-formylphenyl)cyclopropyl]methyl-methylamino]acetamide;1-(oxetan-3-yl)pyrrolidine.
What is the SMILES notation for 2-[[1-(5-bromo-2-formylphenyl)cyclopropyl]methyl-methylamino]acetamide;1-(oxetan-3-yl)pyrrolidine?
The canonical SMILES for 2-[[1-(5-bromo-2-formylphenyl)cyclopropyl]methyl-methylamino]acetamide;1-(oxetan-3-yl)pyrrolidine is C1CCN(C2COC2)C1.CN(CC(N)=O)CC1(c2cc(Br)ccc2C=O)CC1.
What is the InChIKey of 2-[[1-(5-bromo-2-formylphenyl)cyclopropyl]methyl-methylamino]acetamide;1-(oxetan-3-yl)pyrrolidine?
The InChIKey is UPDVCOMOCGBBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2.C7H13NO/c1-17(7-13(16)19)9-14(4-5-14)12-6-11(15)3-2-10(12)8-18;1-2-4-8(3-1)7-5-9-6-7/h2-3,6,8H,4-5,7,9H2,1H3,(H2,16,19);7H,1-6H2.
What are the key properties of 2-[[1-(5-bromo-2-formylphenyl)cyclopropyl]methyl-methylamino]acetamide;1-(oxetan-3-yl)pyrrolidine?
2-[[1-(5-bromo-2-formylphenyl)cyclopropyl]methyl-methylamino]acetamide;1-(oxetan-3-yl)pyrrolidine has a molecular weight of 452.39 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(5-bromo-2-formylphenyl)cyclopropyl]methyl-methylamino]acetamide;1-(oxetan-3-yl)pyrrolidine is sourced from PubChem (CID 166106490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).