2-[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C20H32IN5O3 — CID 111777635

IUPAC2-[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCCN1CCOCC1)NCC1Cc2ccccc2O1.I
InChIInChI=1S/C20H31N5O3.HI/c1-24(2)19(26)15-23-20(21-7-8-25-9-11-27-12-10-25)22-14-17-13-16-5-3-4-6-18(16)28-17;/h3-6,17H,7-15H2,1-2H3,(H2,21,22,23);1H
InChIKeyRMSYSZBGIWOJQM-UHFFFAOYSA-N
MW517.41 g/mol
LogP0.56
Rot. Bonds7

About 2-[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111777635) has the molecular formula C20H32IN5O3 and a molecular weight of 517.41 g/mol. Its IUPAC name is 2-[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111777635
Molecular FormulaC20H32IN5O3
Molecular Weight517.41 g/mol
Exact Mass517.15
IUPAC Name2-[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCCN1CCOCC1)NCC1Cc2ccccc2O1.I
InChIInChI=1S/C20H31N5O3.HI/c1-24(2)19(26)15-23-20(21-7-8-25-9-11-27-12-10-25)22-14-17-13-16-5-3-4-6-18(16)28-17;/h3-6,17H,7-15H2,1-2H3,(H2,21,22,23);1H
InChIKeyRMSYSZBGIWOJQM-UHFFFAOYSA-N
XLogP0.56
TPSA78.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.41
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111654840
2-[[(cyclohexylmethylamino)-(2,3-dihydro-1-benzofuran-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111863229
2-[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(1,2,3,4-tetrahydronaphthalen-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111907662
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111950362
N,N-dimethyl-2-[[(2-morpholin-4-ylethylamino)-[(1-pyridin-4-ylpiperidin-4-yl)methylamino]methylidene]amino]acetamide
CID 110036143
2-[[[2-(cyclohexen-1-yl)ethylamino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111769606
N,N-dimethyl-2-[[(2-morpholin-4-ylethylamino)-[3-(4-propan-2-ylphenyl)propylamino]methylidene]amino]acetamide;hydroiodide
CID 111979986
2-[[(cyclopent-3-en-1-ylamino)-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110047200
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111657424
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide
CID 111949428
N,N-dimethyl-2-[[[3-(4-methylpiperidin-1-yl)propylamino]-(2-morpholin-4-ylethylamino)methylidene]amino]acetamide
CID 111777632
2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111777746

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111777635) is 2-[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)C/N=C(\NCCN1CCOCC1)NCC1Cc2ccccc2O1.I.
What is the InChIKey of 2-[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is RMSYSZBGIWOJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O3.HI/c1-24(2)19(26)15-23-20(21-7-8-25-9-11-27-12-10-25)22-14-17-13-16-5-3-4-6-18(16)28-17;/h3-6,17H,7-15H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 2-[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 517.41 g/mol, XLogP of 0.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111777635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).