2-[[N-(3-ethoxypropyl)-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C15H29IN6O2 — CID 111365708

IUPAC2-[[N-(3-ethoxypropyl)-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCOCCCN/C(=N\Cc1ccnn1C)NCC(=O)N(C)C.I
InChIInChI=1S/C15H28N6O2.HI/c1-5-23-10-6-8-16-15(18-12-14(22)20(2)3)17-11-13-7-9-19-21(13)4;/h7,9H,5-6,8,10-12H2,1-4H3,(H2,16,17,18);1H
InChIKeyNOKHSBGJDKJKED-UHFFFAOYSA-N
MW452.34 g/mol
LogP0.59
Rot. Bonds9

About 2-[[N-(3-ethoxypropyl)-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N-(3-ethoxypropyl)-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111365708) has the molecular formula C15H29IN6O2 and a molecular weight of 452.34 g/mol. Its IUPAC name is 2-[[N-(3-ethoxypropyl)-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-(3-ethoxypropyl)-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111365708
Molecular FormulaC15H29IN6O2
Molecular Weight452.34 g/mol
Exact Mass452.14
IUPAC Name2-[[N-(3-ethoxypropyl)-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCOCCCN/C(=N\Cc1ccnn1C)NCC(=O)N(C)C.I
InChIInChI=1S/C15H28N6O2.HI/c1-5-23-10-6-8-16-15(18-12-14(22)20(2)3)17-11-13-7-9-19-21(13)4;/h7,9H,5-6,8,10-12H2,1-4H3,(H2,16,17,18);1H
InChIKeyNOKHSBGJDKJKED-UHFFFAOYSA-N
XLogP0.59
TPSA83.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.34
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

N,N-dimethyl-2-[[N-(2-methylprop-2-enyl)-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111364802
N,N-dimethyl-2-[[N'-[(2-methylpyrazol-3-yl)methyl]-N-propan-2-ylcarbamimidoyl]amino]acetamide
CID 119145475
2-[[N-butan-2-yl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111545043
2-[[N-(3-ethoxypropyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111786081
2-[[N-(3-ethoxypropyl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111232273
2-[[N-(3-ethoxypropyl)-N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111591727
N,N-dimethyl-2-[[N-(2-methylcyclohexyl)-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111842673
1-[3-(dimethylamino)propyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954310
2-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111201751
2-[[N-(3-ethoxypropyl)-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365487
1-(2-butoxyethyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953409
2-[[N-(3-ethoxypropyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111366111

Frequently Asked Questions

What is the IUPAC name of 2-[[N-(3-ethoxypropyl)-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[N-(3-ethoxypropyl)-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 111365708) is 2-[[N-(3-ethoxypropyl)-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N-(3-ethoxypropyl)-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N-(3-ethoxypropyl)-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CCOCCCN/C(=N\Cc1ccnn1C)NCC(=O)N(C)C.I.
What is the InChIKey of 2-[[N-(3-ethoxypropyl)-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is NOKHSBGJDKJKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N6O2.HI/c1-5-23-10-6-8-16-15(18-12-14(22)20(2)3)17-11-13-7-9-19-21(13)4;/h7,9H,5-6,8,10-12H2,1-4H3,(H2,16,17,18);1H.
What are the key properties of 2-[[N-(3-ethoxypropyl)-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[N-(3-ethoxypropyl)-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 452.34 g/mol, XLogP of 0.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-(3-ethoxypropyl)-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111365708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).