2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide

C16H28N4O — CID 110043015

IUPAC2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESC=CCN/C(=N\CC(=O)N(C)C)N1CC2CCCCC2C1
InChIInChI=1S/C16H28N4O/c1-4-9-17-16(18-10-15(21)19(2)3)20-11-13-7-5-6-8-14(13)12-20/h4,13-14H,1,5-12H2,2-3H3,(H,17,18)
InChIKeyCWCKRIWAIGSGLR-UHFFFAOYSA-N
MW292.43 g/mol
LogP1.33
Rot. Bonds4

About 2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110043015) has the molecular formula C16H28N4O and a molecular weight of 292.43 g/mol. Its IUPAC name is 2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID110043015
Molecular FormulaC16H28N4O
Molecular Weight292.43 g/mol
Exact Mass292.23
IUPAC Name2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESC=CCN/C(=N\CC(=O)N(C)C)N1CC2CCCCC2C1
InChIInChI=1S/C16H28N4O/c1-4-9-17-16(18-10-15(21)19(2)3)20-11-13-7-5-6-8-14(13)12-20/h4,13-14H,1,5-12H2,2-3H3,(H,17,18)
InChIKeyCWCKRIWAIGSGLR-UHFFFAOYSA-N
XLogP1.33
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110043005
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-[[(prop-2-enylamino)-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]acetamide
CID 110041878
2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]piperidin-3-yl]acetamide;hydroiodide
CID 110044500
N,N-dimethyl-2-[[[2-(oxolan-2-yl)morpholin-4-yl]-(prop-2-enylamino)methylidene]amino]acetamide
CID 110046227
ethyl 4-[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162997
2-[[6-azaspiro[3.4]octan-6-yl-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110046960
ethyl 4-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-[2-(dimethylamino)-2-oxoethyl]carbonimidoyl]amino]piperidine-1-carboxylate
CID 110043013
2-[[(cyclopentylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110991975
2-[[(cyclopentylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110991974
N,N-dimethyl-2-[[[4-(oxan-2-ylmethoxy)piperidin-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
CID 110043058
2-[[(cyclopentylamino)-(3-cyclopropylpyrrolidin-1-yl)methylidene]amino]-N,N-dimethylacetamide
CID 86791763

Frequently Asked Questions

What is the IUPAC name of 2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide (CID 110043015) is 2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide is C=CCN/C(=N\CC(=O)N(C)C)N1CC2CCCCC2C1.
What is the InChIKey of 2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is CWCKRIWAIGSGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O/c1-4-9-17-16(18-10-15(21)19(2)3)20-11-13-7-5-6-8-14(13)12-20/h4,13-14H,1,5-12H2,2-3H3,(H,17,18).
What are the key properties of 2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 292.43 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110043015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).