2-[[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide

C24H31N5O3 — CID 110045217

IUPAC2-[[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCC(N/C(=N\CC(=O)N(C)C)NCCN1C(=O)C2C3C=CC(C3)C2C1=O)c1ccccc1
InChIInChI=1S/C24H31N5O3/c1-15(16-7-5-4-6-8-16)27-24(26-14-19(30)28(2)3)25-11-12-29-22(31)20-17-9-10-18(13-17)21(20)23(29)32/h4-10,15,17-18,20-21H,11-14H2,1-3H3,(H2,25,26,27)
InChIKeyGDWBAHREZXEFTJ-UHFFFAOYSA-N
MW437.54 g/mol
LogP1.18
Rot. Bonds7

About 2-[[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110045217) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is 2-[[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID110045217
Molecular FormulaC24H31N5O3
Molecular Weight437.54 g/mol
Exact Mass437.24
IUPAC Name2-[[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCC(N/C(=N\CC(=O)N(C)C)NCCN1C(=O)C2C3C=CC(C3)C2C1=O)c1ccccc1
InChIInChI=1S/C24H31N5O3/c1-15(16-7-5-4-6-8-16)27-24(26-14-19(30)28(2)3)25-11-12-29-22(31)20-17-9-10-18(13-17)21(20)23(29)32/h4-10,15,17-18,20-21H,11-14H2,1-3H3,(H2,25,26,27)
InChIKeyGDWBAHREZXEFTJ-UHFFFAOYSA-N
XLogP1.18
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide with MolForge

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Related Compounds

2-[[(butan-2-ylamino)-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045256
2-[[butylamino-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045218
N,N-dimethyl-2-[[(1-phenylethylamino)-(2-piperidin-1-ylethylamino)methylidene]amino]acetamide
CID 111545909
N,N-dimethyl-2-[[(1-phenylethylamino)-(propylamino)methylidene]amino]acetamide
CID 111492430
N,N-dimethyl-2-[[(1-phenylethylamino)-(2-phenylethylamino)methylidene]amino]acetamide
CID 111492402
2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110045225
2-[[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]-[(2-methylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110045255
2-[[[2-(furan-2-yl)ethylamino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545758
N,N-dimethyl-2-[[[3-(2-methylpropoxy)propylamino]-(1-phenylethylamino)methylidene]amino]acetamide
CID 111545863
2-[[(3-cyclohexyloxypropylamino)-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545914
tert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(1-phenylethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111545662
2-[[[2-(cyclohexen-1-yl)ethylamino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111541129

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide (CID 110045217) is 2-[[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide is CC(N/C(=N\CC(=O)N(C)C)NCCN1C(=O)C2C3C=CC(C3)C2C1=O)c1ccccc1.
What is the InChIKey of 2-[[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is GDWBAHREZXEFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3/c1-15(16-7-5-4-6-8-16)27-24(26-14-19(30)28(2)3)25-11-12-29-22(31)20-17-9-10-18(13-17)21(20)23(29)32/h4-10,15,17-18,20-21H,11-14H2,1-3H3,(H2,25,26,27).
What are the key properties of 2-[[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 437.54 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110045217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).