2-[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N-phenylacetamide;hydroiodide

C17H25IN6O — CID 111905250

IUPAC2-[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N-phenylacetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1ccccc1)NCCCn1cccn1.I
InChIInChI=1S/C17H24N6O.HI/c1-2-18-17(19-10-6-12-23-13-7-11-21-23)20-14-16(24)22-15-8-4-3-5-9-15;/h3-5,7-9,11,13H,2,6,10,12,14H2,1H3,(H,22,24)(H2,18,19,20);1H
InChIKeyKGMXWVGVGOPIDD-UHFFFAOYSA-N
MW456.33 g/mol
LogP2.09
Rot. Bonds8

About 2-[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N-phenylacetamide;hydroiodide

2-[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N-phenylacetamide;hydroiodide (PubChem CID 111905250) has the molecular formula C17H25IN6O and a molecular weight of 456.33 g/mol. Its IUPAC name is 2-[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N-phenylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N-phenylacetamide;hydroiodide
PubChem CID111905250
Molecular FormulaC17H25IN6O
Molecular Weight456.33 g/mol
Exact Mass456.11
IUPAC Name2-[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N-phenylacetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1ccccc1)NCCCn1cccn1.I
InChIInChI=1S/C17H24N6O.HI/c1-2-18-17(19-10-6-12-23-13-7-11-21-23)20-14-16(24)22-15-8-4-3-5-9-15;/h3-5,7-9,11,13H,2,6,10,12,14H2,1H3,(H,22,24)(H2,18,19,20);1H
InChIKeyKGMXWVGVGOPIDD-UHFFFAOYSA-N
XLogP2.09
TPSA83.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.33
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide
CID 111904435
N-[3-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111905523
2-benzyl-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 110954986
1-(3-anilinopropyl)-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111904869
N-benzyl-N-ethyl-2-[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]acetamide
CID 111904893
1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111851443
2-[[ethylamino-(3-methylbutylamino)methylidene]amino]-N-phenylacetamide;hydroiodide
CID 110977936
1-ethyl-3-(3-phenylpropyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111200019
2-[[ethylamino-(3-indol-1-ylpropylamino)methylidene]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 111341312
2-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-N-phenylacetamide;hydroiodide
CID 109473614
1-ethyl-2-(3-phenylsulfanylpropyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111288832
N-cyclohexyl-2-[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]acetamide
CID 111904839

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N-phenylacetamide;hydroiodide?
The IUPAC name of 2-[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N-phenylacetamide;hydroiodide (CID 111905250) is 2-[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N-phenylacetamide;hydroiodide.
What is the SMILES notation for 2-[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N-phenylacetamide;hydroiodide?
The canonical SMILES for 2-[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N-phenylacetamide;hydroiodide is CCN/C(=N\CC(=O)Nc1ccccc1)NCCCn1cccn1.I.
What is the InChIKey of 2-[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N-phenylacetamide;hydroiodide?
The InChIKey is KGMXWVGVGOPIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O.HI/c1-2-18-17(19-10-6-12-23-13-7-11-21-23)20-14-16(24)22-15-8-4-3-5-9-15;/h3-5,7-9,11,13H,2,6,10,12,14H2,1H3,(H,22,24)(H2,18,19,20);1H.
What are the key properties of 2-[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N-phenylacetamide;hydroiodide?
2-[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N-phenylacetamide;hydroiodide has a molecular weight of 456.33 g/mol, XLogP of 2.09, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N-phenylacetamide;hydroiodide is sourced from PubChem (CID 111905250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).