2-[[N'-[(4-bromophenyl)methyl]-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl]amino]-N,N-dimethylacetamide

C21H29BrN4O2 — CID 109392600

IUPAC2-[[N'-[(4-bromophenyl)methyl]-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN/C(=N\Cc1ccc(Br)cc1)NC1C2CCOC2C12CCC2
InChIInChI=1S/C21H29BrN4O2/c1-26(2)17(27)13-24-20(23-12-14-4-6-15(22)7-5-14)25-18-16-8-11-28-19(16)21(18)9-3-10-21/h4-7,16,18-19H,3,8-13H2,1-2H3,(H2,23,24,25)
InChIKeyIVHHYQGRCFXQCA-UHFFFAOYSA-N
MW449.39 g/mol
LogP2.53
Rot. Bonds5

About 2-[[N'-[(4-bromophenyl)methyl]-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N'-[(4-bromophenyl)methyl]-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 109392600) has the molecular formula C21H29BrN4O2 and a molecular weight of 449.39 g/mol. Its IUPAC name is 2-[[N'-[(4-bromophenyl)methyl]-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N'-[(4-bromophenyl)methyl]-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID109392600
Molecular FormulaC21H29BrN4O2
Molecular Weight449.39 g/mol
Exact Mass448.15
IUPAC Name2-[[N'-[(4-bromophenyl)methyl]-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN/C(=N\Cc1ccc(Br)cc1)NC1C2CCOC2C12CCC2
InChIInChI=1S/C21H29BrN4O2/c1-26(2)17(27)13-24-20(23-12-14-4-6-15(22)7-5-14)25-18-16-8-11-28-19(16)21(18)9-3-10-21/h4-7,16,18-19H,3,8-13H2,1-2H3,(H2,23,24,25)
InChIKeyIVHHYQGRCFXQCA-UHFFFAOYSA-N
XLogP2.53
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.39
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111756266
N,N-dimethyl-2-[[(prop-2-enylamino)-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)methylidene]amino]acetamide
CID 109391266
N,N-dimethyl-2-[[(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide
CID 109392456
N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)methylidene]amino]acetamide;hydroiodide
CID 109392615
2-[[N'-[(4-bromophenyl)methyl]-N-(3,4-dihydro-2H-chromen-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111977390
1-ethyl-2-[(3-methylphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109396534
N,N-dimethyl-2-[[(2-methylpropylamino)-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylamino)methylidene]amino]acetamide;hydroiodide
CID 110034480
2-[[(2-methoxyethylamino)-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110034479
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109401571
N,N-dimethyl-2-[[[(2-methylcyclohexyl)amino]-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)methylidene]amino]acetamide
CID 109392612
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109407030
2-[[N'-benzyl-N-(2-pentan-3-yloxan-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110049838

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[(4-bromophenyl)methyl]-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N'-[(4-bromophenyl)methyl]-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl]amino]-N,N-dimethylacetamide (CID 109392600) is 2-[[N'-[(4-bromophenyl)methyl]-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N'-[(4-bromophenyl)methyl]-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N'-[(4-bromophenyl)methyl]-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl]amino]-N,N-dimethylacetamide is CN(C)C(=O)CN/C(=N\Cc1ccc(Br)cc1)NC1C2CCOC2C12CCC2.
What is the InChIKey of 2-[[N'-[(4-bromophenyl)methyl]-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is IVHHYQGRCFXQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrN4O2/c1-26(2)17(27)13-24-20(23-12-14-4-6-15(22)7-5-14)25-18-16-8-11-28-19(16)21(18)9-3-10-21/h4-7,16,18-19H,3,8-13H2,1-2H3,(H2,23,24,25).
What are the key properties of 2-[[N'-[(4-bromophenyl)methyl]-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N'-[(4-bromophenyl)methyl]-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 449.39 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[(4-bromophenyl)methyl]-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 109392600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).