3-[2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide

C18H27IN6O — CID 111633574

IUPAC3-[2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccnn1C)NCCc1cccc(C(=O)NC)c1.I
InChIInChI=1S/C18H26N6O.HI/c1-4-20-18(22-13-16-9-11-23-24(16)3)21-10-8-14-6-5-7-15(12-14)17(25)19-2;/h5-7,9,11-12H,4,8,10,13H2,1-3H3,(H,19,25)(H2,20,21,22);1H
InChIKeyZGFQOZWHNQQIKK-UHFFFAOYSA-N
MW470.36 g/mol
LogP1.70
Rot. Bonds7

About 3-[2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide

3-[2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide (PubChem CID 111633574) has the molecular formula C18H27IN6O and a molecular weight of 470.36 g/mol. Its IUPAC name is 3-[2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
PubChem CID111633574
Molecular FormulaC18H27IN6O
Molecular Weight470.36 g/mol
Exact Mass470.13
IUPAC Name3-[2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccnn1C)NCCc1cccc(C(=O)NC)c1.I
InChIInChI=1S/C18H26N6O.HI/c1-4-20-18(22-13-16-9-11-23-24(16)3)21-10-8-14-6-5-7-15(12-14)17(25)19-2;/h5-7,9,11-12H,4,8,10,13H2,1-3H3,(H,19,25)(H2,20,21,22);1H
InChIKeyZGFQOZWHNQQIKK-UHFFFAOYSA-N
XLogP1.70
TPSA83.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.36
LogP ≤ 51.70
H-Bond Donors ≤ 53
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

3-[2-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632353
3-[2-[[N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 109404104
3-[2-[[N-ethyl-N'-[(4-pyrazol-1-ylphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632315
3-[2-[[N'-[(4-bromothiophen-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632089
3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111136027
3-[2-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634020
3-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634659
3-[2-[[N'-[(4-cyanophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634206
3-[2-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631884
3-[2-[[N-ethyl-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632407
3,4-dichloro-N-[2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111953568
3-[2-[[N'-(1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633217

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The IUPAC name of 3-[2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide (CID 111633574) is 3-[2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide.
What is the SMILES notation for 3-[2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The canonical SMILES for 3-[2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide is CCN/C(=N\Cc1ccnn1C)NCCc1cccc(C(=O)NC)c1.I.
What is the InChIKey of 3-[2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The InChIKey is ZGFQOZWHNQQIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O.HI/c1-4-20-18(22-13-16-9-11-23-24(16)3)21-10-8-14-6-5-7-15(12-14)17(25)19-2;/h5-7,9,11-12H,4,8,10,13H2,1-3H3,(H,19,25)(H2,20,21,22);1H.
What are the key properties of 3-[2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
3-[2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide has a molecular weight of 470.36 g/mol, XLogP of 1.70, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 111633574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).