2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C19H29IN4O3 — CID 111364036

IUPAC2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)CN/C(=N\Cc1ccc2c(c1)OCO2)NC1CCCCC1.I
InChIInChI=1S/C19H28N4O3.HI/c1-23(2)18(24)12-21-19(22-15-6-4-3-5-7-15)20-11-14-8-9-16-17(10-14)26-13-25-16;/h8-10,15H,3-7,11-13H2,1-2H3,(H2,20,21,22);1H
InChIKeyIRPGJLGTFVRLIJ-UHFFFAOYSA-N
MW488.37 g/mol
LogP2.49
Rot. Bonds5

About 2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111364036) has the molecular formula C19H29IN4O3 and a molecular weight of 488.37 g/mol. Its IUPAC name is 2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111364036
Molecular FormulaC19H29IN4O3
Molecular Weight488.37 g/mol
Exact Mass488.13
IUPAC Name2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)CN/C(=N\Cc1ccc2c(c1)OCO2)NC1CCCCC1.I
InChIInChI=1S/C19H28N4O3.HI/c1-23(2)18(24)12-21-19(22-15-6-4-3-5-7-15)20-11-14-8-9-16-17(10-14)26-13-25-16;/h8-10,15H,3-7,11-13H2,1-2H3,(H2,20,21,22);1H
InChIKeyIRPGJLGTFVRLIJ-UHFFFAOYSA-N
XLogP2.49
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.37
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-cyclopentyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111495891
2-[[N-cyclopentyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111842511
2-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 110988591
2-[[N-cyclohexyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111251368
2-[[N-cyclohexyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111251369
2-[[N-cyclopentyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111841577
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111777527
2-[[N-cyclohexyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365110
2-[[N-cyclohexyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365111
1-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylguanidine;hydroiodide
CID 110988215
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide
CID 111843377
1-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylguanidine
CID 110988216

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 111364036) is 2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)CN/C(=N\Cc1ccc2c(c1)OCO2)NC1CCCCC1.I.
What is the InChIKey of 2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is IRPGJLGTFVRLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3.HI/c1-23(2)18(24)12-21-19(22-15-6-4-3-5-7-15)20-11-14-8-9-16-17(10-14)26-13-25-16;/h8-10,15H,3-7,11-13H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 488.37 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111364036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).