2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C20H32IN5O4 — CID 111777746

IUPAC2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(/NCCc1ccc2c(c1)OCO2)NCCN1CCOCC1.I
InChIInChI=1S/C20H31N5O4.HI/c1-24(2)19(26)14-23-20(22-7-8-25-9-11-27-12-10-25)21-6-5-16-3-4-17-18(13-16)29-15-28-17;/h3-4,13H,5-12,14-15H2,1-2H3,(H2,21,22,23);1H
InChIKeyJAERAIBURVPIQX-UHFFFAOYSA-N
MW533.41 g/mol
LogP0.53
Rot. Bonds8

About 2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111777746) has the molecular formula C20H32IN5O4 and a molecular weight of 533.41 g/mol. Its IUPAC name is 2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111777746
Molecular FormulaC20H32IN5O4
Molecular Weight533.41 g/mol
Exact Mass533.15
IUPAC Name2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(/NCCc1ccc2c(c1)OCO2)NCCN1CCOCC1.I
InChIInChI=1S/C20H31N5O4.HI/c1-24(2)19(26)14-23-20(22-7-8-25-9-11-27-12-10-25)21-6-5-16-3-4-17-18(13-16)29-15-28-17;/h3-4,13H,5-12,14-15H2,1-2H3,(H2,21,22,23);1H
InChIKeyJAERAIBURVPIQX-UHFFFAOYSA-N
XLogP0.53
TPSA87.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.41
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111777527
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111777892
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-[[[2-(3-fluorophenyl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111365117
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-morpholin-4-ylethyl)urea
CID 113217434
3-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111379884
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111381072
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-ylethyl)guanidine
CID 111777340
2-[[[[3-(4-methoxyphenyl)-2-methylpropyl]amino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110034072
2-[[(cyclopent-3-en-1-ylamino)-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110047200
N-[2-(1,3-benzodioxol-5-yl)ethyl]morpholine-4-carboxamide
CID 34673472

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111777746) is 2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)C/N=C(/NCCc1ccc2c(c1)OCO2)NCCN1CCOCC1.I.
What is the InChIKey of 2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is JAERAIBURVPIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O4.HI/c1-24(2)19(26)14-23-20(22-7-8-25-9-11-27-12-10-25)21-6-5-16-3-4-17-18(13-16)29-15-28-17;/h3-4,13H,5-12,14-15H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 533.41 g/mol, XLogP of 0.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111777746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).