2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[3-(ethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide

C21H32N4O3 — CID 110042450

IUPAC2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[3-(ethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide
SMILESCCOCC1CCN(/C(=N\CC(=O)N(C)C)NC2CCOc3ccccc32)C1
InChIInChI=1S/C21H32N4O3/c1-4-27-15-16-9-11-25(14-16)21(22-13-20(26)24(2)3)23-18-10-12-28-19-8-6-5-7-17(18)19/h5-8,16,18H,4,9-15H2,1-3H3,(H,22,23)
InChIKeyMFAPYGLDNXWLEA-UHFFFAOYSA-N
MW388.51 g/mol
LogP1.90
Rot. Bonds6

About 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[3-(ethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide

2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[3-(ethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110042450) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[3-(ethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[3-(ethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide
PubChem CID110042450
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC Name2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[3-(ethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide
SMILESCCOCC1CCN(/C(=N\CC(=O)N(C)C)NC2CCOc3ccccc32)C1
InChIInChI=1S/C21H32N4O3/c1-4-27-15-16-9-11-25(14-16)21(22-13-20(26)24(2)3)23-18-10-12-28-19-8-6-5-7-17(18)19/h5-8,16,18H,4,9-15H2,1-3H3,(H,22,23)
InChIKeyMFAPYGLDNXWLEA-UHFFFAOYSA-N
XLogP1.90
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[(3-benzylpyrrolidin-1-yl)-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039832
2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110042979
2-[[2-azaspiro[4.4]nonan-2-yl-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110041344
2-[[[3-(ethoxymethyl)pyrrolidin-1-yl]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110042468
2-[[2-azaspiro[4.5]decan-2-yl-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110041949
2-[[(2-bicyclo[2.2.1]heptanylamino)-[3-(ethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110042459
2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111316098
2-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111527002
2-[[[3-(ethoxymethyl)pyrrolidin-1-yl]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110042498
2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111906815
N,N-dimethyl-2-[[[3-(phenylmethoxymethyl)pyrrolidin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 110038630
2-[[(3-ethoxypropylamino)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111525601

Frequently Asked Questions

What is the IUPAC name of 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[3-(ethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[3-(ethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide (CID 110042450) is 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[3-(ethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[3-(ethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[3-(ethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide is CCOCC1CCN(/C(=N\CC(=O)N(C)C)NC2CCOc3ccccc32)C1.
What is the InChIKey of 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[3-(ethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is MFAPYGLDNXWLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3/c1-4-27-15-16-9-11-25(14-16)21(22-13-20(26)24(2)3)23-18-10-12-28-19-8-6-5-7-17(18)19/h5-8,16,18H,4,9-15H2,1-3H3,(H,22,23).
What are the key properties of 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[3-(ethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide?
2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[3-(ethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 388.51 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[3-(ethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110042450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).