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

C16H28N6O2 — CID 110035711

IUPAC2-[[N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N-prop-2-enylcarbamimidoyl]amino]-N,N-dimethylacetamide
SMILESC=CCN/C(=N\Cc1c(CC)nn(C)c1OC)NCC(=O)N(C)C
InChIInChI=1S/C16H28N6O2/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/h7H,1,8-11H2,2-6H3,(H2,17,18,19)
InChIKeyWYNBSGHDJSXSIU-UHFFFAOYSA-N
MW336.44 g/mol
LogP0.30
Rot. Bonds8

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

2-[[N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N-prop-2-enylcarbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 110035711) has the molecular formula C16H28N6O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-[[N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N-prop-2-enylcarbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N-prop-2-enylcarbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID110035711
Molecular FormulaC16H28N6O2
Molecular Weight336.44 g/mol
Exact Mass336.23
IUPAC Name2-[[N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N-prop-2-enylcarbamimidoyl]amino]-N,N-dimethylacetamide
SMILESC=CCN/C(=N\Cc1c(CC)nn(C)c1OC)NCC(=O)N(C)C
InChIInChI=1S/C16H28N6O2/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/h7H,1,8-11H2,2-6H3,(H2,17,18,19)
InChIKeyWYNBSGHDJSXSIU-UHFFFAOYSA-N
XLogP0.30
TPSA83.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 50.30
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110034232
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'-[(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
N,N-dimethyl-2-[[N-prop-2-enyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111365173
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-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036492
2-[[N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110033592
N,N-dimethyl-2-[[N-prop-2-enyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111365504
2-[[N-(3-ethoxypropyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111786081
1,3-diethyl-2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 91648306

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N-prop-2-enylcarbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N-prop-2-enylcarbamimidoyl]amino]-N,N-dimethylacetamide (CID 110035711) is 2-[[N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N-prop-2-enylcarbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N-prop-2-enylcarbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N-prop-2-enylcarbamimidoyl]amino]-N,N-dimethylacetamide is C=CCN/C(=N\Cc1c(CC)nn(C)c1OC)NCC(=O)N(C)C.
What is the InChIKey of 2-[[N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N-prop-2-enylcarbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is WYNBSGHDJSXSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6O2/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/h7H,1,8-11H2,2-6H3,(H2,17,18,19).
What are the key properties of 2-[[N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N-prop-2-enylcarbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N-prop-2-enylcarbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 336.44 g/mol, XLogP of 0.30, 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-prop-2-enylcarbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110035711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).