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

C20H37N5O3 — CID 110048380

IUPAC2-[[2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(\NCCCN1CCOCC1)N1CCC2OCCCC2C1
InChIInChI=1S/C20H37N5O3/c1-23(2)19(26)15-22-20(21-7-4-8-24-10-13-27-14-11-24)25-9-6-18-17(16-25)5-3-12-28-18/h17-18H,3-16H2,1-2H3,(H,21,22)
InChIKeyHFTZBYFNGNJQPA-UHFFFAOYSA-N
MW395.55 g/mol
LogP0.24
Rot. Bonds6

About 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

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 (PubChem CID 110048380) has the molecular formula C20H37N5O3 and a molecular weight of 395.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID110048380
Molecular FormulaC20H37N5O3
Molecular Weight395.55 g/mol
Exact Mass395.29
IUPAC Name2-[[2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(\NCCCN1CCOCC1)N1CCC2OCCCC2C1
InChIInChI=1S/C20H37N5O3/c1-23(2)19(26)15-22-20(21-7-4-8-24-10-13-27-14-11-24)25-9-6-18-17(16-25)5-3-12-28-18/h17-18H,3-16H2,1-2H3,(H,21,22)
InChIKeyHFTZBYFNGNJQPA-UHFFFAOYSA-N
XLogP0.24
TPSA69.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-(3-phenylpyrrolidin-1-yl)methylidene]amino]acetamide
CID 111723403
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-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048418
N,N-dimethyl-2-[[[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide
CID 111741763
N,N-dimethyl-2-[[[3-(2-methylpropyl)pyrrolidin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide
CID 111734376
2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidin-3-yl]acetamide;hydroiodide
CID 110044456
2-[[[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111748619
N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-(2-propan-2-ylthiomorpholin-4-yl)methylidene]amino]acetamide
CID 110044535
N,N-dimethyl-2-[[(2-morpholin-4-ylethylamino)-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]acetamide;hydroiodide
CID 110040030
N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-(4-phenylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide
CID 110961770
N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[3-(oxan-2-yl)propylamino]methylidene]amino]acetamide;hydroiodide
CID 110036298

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)C(=O)C/N=C(\NCCCN1CCOCC1)N1CCC2OCCCC2C1.
What is the InChIKey of 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?
The InChIKey is HFTZBYFNGNJQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O3/c1-23(2)19(26)15-22-20(21-7-4-8-24-10-13-27-14-11-24)25-9-6-18-17(16-25)5-3-12-28-18/h17-18H,3-16H2,1-2H3,(H,21,22).
What are the key properties of 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?
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 has a molecular weight of 395.55 g/mol, XLogP of 0.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110048380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).