2-[[N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C16H31IN6O2 — CID 110034232

IUPAC2-[[N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCN/C(=N\Cc1c(CC)nn(C)c1OC)NCC(=O)N(C)C.I
InChIInChI=1S/C16H30N6O2.HI/c1-7-9-17-16(19-11-14(23)21(3)4)18-10-12-13(8-2)20-22(5)15(12)24-6;/h7-11H2,1-6H3,(H2,17,18,19);1H
InChIKeyFHVZTNPPFJSRRE-UHFFFAOYSA-N
MW466.37 g/mol
LogP1.14
Rot. Bonds8

About 2-[[N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110034232) has the molecular formula C16H31IN6O2 and a molecular weight of 466.37 g/mol. Its IUPAC name is 2-[[N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110034232
Molecular FormulaC16H31IN6O2
Molecular Weight466.37 g/mol
Exact Mass466.16
IUPAC Name2-[[N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCN/C(=N\Cc1c(CC)nn(C)c1OC)NCC(=O)N(C)C.I
InChIInChI=1S/C16H30N6O2.HI/c1-7-9-17-16(19-11-14(23)21(3)4)18-10-12-13(8-2)20-22(5)15(12)24-6;/h7-11H2,1-6H3,(H2,17,18,19);1H
InChIKeyFHVZTNPPFJSRRE-UHFFFAOYSA-N
XLogP1.14
TPSA83.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.37
LogP ≤ 51.14
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-[[N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036210
2-[[N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N-prop-2-enylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 110035711
2-[[N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110033755
2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110036213
2-[[N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110035513
2-[[N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036492
2-[[N-cyclopentyl-N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036500
2-[[N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110033592
2-[[N-(3-ethoxypropyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111786081
2-[[N'-[(3-methoxyphenyl)methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 111770013
1,3-diethyl-2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 91648306
2-[[N'-[(4-chlorophenyl)methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 111766187

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 110034232) is 2-[[N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CCCN/C(=N\Cc1c(CC)nn(C)c1OC)NCC(=O)N(C)C.I.
What is the InChIKey of 2-[[N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is FHVZTNPPFJSRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N6O2.HI/c1-7-9-17-16(19-11-14(23)21(3)4)18-10-12-13(8-2)20-22(5)15(12)24-6;/h7-11H2,1-6H3,(H2,17,18,19);1H.
What are the key properties of 2-[[N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 466.37 g/mol, XLogP of 1.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110034232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).