2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C19H30IN5O4 — CID 111777527

IUPAC2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)CN/C(=N/Cc1ccc2c(c1)OCO2)NCCN1CCOCC1.I
InChIInChI=1S/C19H29N5O4.HI/c1-23(2)18(25)13-22-19(20-5-6-24-7-9-26-10-8-24)21-12-15-3-4-16-17(11-15)28-14-27-16;/h3-4,11H,5-10,12-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyMQYBHTYLPZEEJA-UHFFFAOYSA-N
MW519.38 g/mol
LogP0.49
Rot. Bonds7

About 2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111777527) has the molecular formula C19H30IN5O4 and a molecular weight of 519.38 g/mol. Its IUPAC name is 2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111777527
Molecular FormulaC19H30IN5O4
Molecular Weight519.38 g/mol
Exact Mass519.13
IUPAC Name2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)CN/C(=N/Cc1ccc2c(c1)OCO2)NCCN1CCOCC1.I
InChIInChI=1S/C19H29N5O4.HI/c1-23(2)18(25)13-22-19(20-5-6-24-7-9-26-10-8-24)21-12-15-3-4-16-17(11-15)28-14-27-16;/h3-4,11H,5-10,12-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyMQYBHTYLPZEEJA-UHFFFAOYSA-N
XLogP0.49
TPSA87.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.38
LogP ≤ 50.49
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-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111777746
2-[[N'-[(4-chloro-3-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110034344
2-[[N'-benzyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111187521
2-[[N'-[(3-chloro-4-methoxyphenyl)methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048119
N,N-dimethyl-2-[[N-(2-morpholin-4-ylethyl)-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111777597
N,N-dimethyl-2-[[N-(2-morpholin-4-ylethyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111770127
N,N-dimethyl-2-[[N-(2-morpholin-4-ylethyl)-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111777522
2-[[N'-[(4-chlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111131210
N,N-dimethyl-2-[[N-(3-morpholin-4-ylpropyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111363882
2-[[N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110033705
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364036
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

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 111777527) is 2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)CN/C(=N/Cc1ccc2c(c1)OCO2)NCCN1CCOCC1.I.
What is the InChIKey of 2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is MQYBHTYLPZEEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O4.HI/c1-23(2)18(25)13-22-19(20-5-6-24-7-9-26-10-8-24)21-12-15-3-4-16-17(11-15)28-14-27-16;/h3-4,11H,5-10,12-14H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 519.38 g/mol, XLogP of 0.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111777527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).