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

C12H22IN5O2 — CID 111954330

IUPACmethyl 3-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
SMILESCCN/C(=N\Cc1ccnn1C)NCCC(=O)OC.I
InChIInChI=1S/C12H21N5O2.HI/c1-4-13-12(14-7-6-11(18)19-3)15-9-10-5-8-16-17(10)2;/h5,8H,4,6-7,9H2,1-3H3,(H2,13,14,15);1H
InChIKeyIKDZLULUCRWBPI-UHFFFAOYSA-N
MW395.25 g/mol
LogP0.66
Rot. Bonds6

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

methyl 3-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide (PubChem CID 111954330) has the molecular formula C12H22IN5O2 and a molecular weight of 395.25 g/mol. Its IUPAC name is methyl 3-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
PubChem CID111954330
Molecular FormulaC12H22IN5O2
Molecular Weight395.25 g/mol
Exact Mass395.08
IUPAC Namemethyl 3-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
SMILESCCN/C(=N\Cc1ccnn1C)NCCC(=O)OC.I
InChIInChI=1S/C12H21N5O2.HI/c1-4-13-12(14-7-6-11(18)19-3)15-9-10-5-8-16-17(10)2;/h5,8H,4,6-7,9H2,1-3H3,(H2,13,14,15);1H
InChIKeyIKDZLULUCRWBPI-UHFFFAOYSA-N
XLogP0.66
TPSA80.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.25
LogP ≤ 50.66
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

tert-butyl N-[2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885646
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345102
1-(3,3-dimethylbutyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111878138
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-pentylguanidine
CID 111128285
1-ethyl-2,3-bis[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953417
N-cyclopentyl-3-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanamide
CID 111956093
1-[3-(dimethylamino)propyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954310
1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954707
3,4-dichloro-N-[2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111953568
1-(2-butoxyethyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953409
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111954728
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111693908

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide?
The IUPAC name of methyl 3-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide (CID 111954330) is methyl 3-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide.
What is the SMILES notation for methyl 3-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide?
The canonical SMILES for methyl 3-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide is CCN/C(=N\Cc1ccnn1C)NCCC(=O)OC.I.
What is the InChIKey of methyl 3-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide?
The InChIKey is IKDZLULUCRWBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2.HI/c1-4-13-12(14-7-6-11(18)19-3)15-9-10-5-8-16-17(10)2;/h5,8H,4,6-7,9H2,1-3H3,(H2,13,14,15);1H.
What are the key properties of methyl 3-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide?
methyl 3-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide has a molecular weight of 395.25 g/mol, XLogP of 0.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide is sourced from PubChem (CID 111954330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).