2-[[C-(2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl)-N-[(4-bromophenyl)methyl]carbonimidoyl]amino]-N,N-dimethylacetamide

C20H29BrN4O2 — CID 110048427

IUPAC2-[[C-(2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl)-N-[(4-bromophenyl)methyl]carbonimidoyl]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN/C(=N\Cc1ccc(Br)cc1)N1CCC2OCCCC2C1
InChIInChI=1S/C20H29BrN4O2/c1-24(2)19(26)13-23-20(22-12-15-5-7-17(21)8-6-15)25-10-9-18-16(14-25)4-3-11-27-18/h5-8,16,18H,3-4,9-14H2,1-2H3,(H,22,23)
InChIKeyXRHDSHFQJWXQCL-UHFFFAOYSA-N
MW437.38 g/mol
LogP2.48
Rot. Bonds4

About 2-[[C-(2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl)-N-[(4-bromophenyl)methyl]carbonimidoyl]amino]-N,N-dimethylacetamide

2-[[C-(2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl)-N-[(4-bromophenyl)methyl]carbonimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 110048427) has the molecular formula C20H29BrN4O2 and a molecular weight of 437.38 g/mol. Its IUPAC name is 2-[[C-(2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl)-N-[(4-bromophenyl)methyl]carbonimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[C-(2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl)-N-[(4-bromophenyl)methyl]carbonimidoyl]amino]-N,N-dimethylacetamide
PubChem CID110048427
Molecular FormulaC20H29BrN4O2
Molecular Weight437.38 g/mol
Exact Mass436.15
IUPAC Name2-[[C-(2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl)-N-[(4-bromophenyl)methyl]carbonimidoyl]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN/C(=N\Cc1ccc(Br)cc1)N1CCC2OCCCC2C1
InChIInChI=1S/C20H29BrN4O2/c1-24(2)19(26)13-23-20(22-12-15-5-7-17(21)8-6-15)25-10-9-18-16(14-25)4-3-11-27-18/h5-8,16,18H,3-4,9-14H2,1-2H3,(H,22,23)
InChIKeyXRHDSHFQJWXQCL-UHFFFAOYSA-N
XLogP2.48
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.38
LogP ≤ 52.48
H-Bond Donors ≤ 51
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-benzyl-C-[2-(oxolan-2-yl)morpholin-4-yl]carbonimidoyl]amino]-N,N-dimethylacetamide
CID 110046189
2-[[N-[(4-bromophenyl)methyl]-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111977358
2-[[N-[(4-bromophenyl)methyl]-C-[3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111978475
2-[[2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110048399
2-[[2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048404
2-[[2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048418
2-[[N-benzyl-C-(3,4-dimethylpiperidin-1-yl)carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049419
N,N-dimethyl-2-[[N-[(4-nitrophenyl)methyl]-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
CID 110020951
N'-benzyl-N-[2-(furan-2-yl)ethyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carboximidamide
CID 110060448
2-[[2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110048380
N,N-dimethyl-2-[[N-[(4-nitrophenyl)methyl]-C-pyrrolidin-1-ylcarbonimidoyl]amino]acetamide
CID 111546449
2-[[N-[(4-methoxyphenyl)methyl]-C-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]carbonimidoyl]amino]-N,N-dimethylacetamide
CID 110044229

Frequently Asked Questions

What is the IUPAC name of 2-[[C-(2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl)-N-[(4-bromophenyl)methyl]carbonimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[C-(2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl)-N-[(4-bromophenyl)methyl]carbonimidoyl]amino]-N,N-dimethylacetamide (CID 110048427) is 2-[[C-(2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl)-N-[(4-bromophenyl)methyl]carbonimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[C-(2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl)-N-[(4-bromophenyl)methyl]carbonimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[C-(2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl)-N-[(4-bromophenyl)methyl]carbonimidoyl]amino]-N,N-dimethylacetamide is CN(C)C(=O)CN/C(=N\Cc1ccc(Br)cc1)N1CCC2OCCCC2C1.
What is the InChIKey of 2-[[C-(2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl)-N-[(4-bromophenyl)methyl]carbonimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is XRHDSHFQJWXQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrN4O2/c1-24(2)19(26)13-23-20(22-12-15-5-7-17(21)8-6-15)25-10-9-18-16(14-25)4-3-11-27-18/h5-8,16,18H,3-4,9-14H2,1-2H3,(H,22,23).
What are the key properties of 2-[[C-(2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl)-N-[(4-bromophenyl)methyl]carbonimidoyl]amino]-N,N-dimethylacetamide?
2-[[C-(2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl)-N-[(4-bromophenyl)methyl]carbonimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 437.38 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[C-(2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl)-N-[(4-bromophenyl)methyl]carbonimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110048427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).