N-(5-bromo-2-methylphenyl)-2-[[ethylamino-(prop-2-ynylamino)methylidene]amino]acetamide;hydroiodide

C15H20BrIN4O — CID 111848758

IUPACN-(5-bromo-2-methylphenyl)-2-[[ethylamino-(prop-2-ynylamino)methylidene]amino]acetamide;hydroiodide
SMILESC#CCN/C(=N/CC(=O)Nc1cc(Br)ccc1C)NCC.I
InChIInChI=1S/C15H19BrN4O.HI/c1-4-8-18-15(17-5-2)19-10-14(21)20-13-9-12(16)7-6-11(13)3;/h1,6-7,9H,5,8,10H2,2-3H3,(H,20,21)(H2,17,18,19);1H
InChIKeyNYEGWYNMCDMZQT-UHFFFAOYSA-N
MW479.16 g/mol
LogP2.50
Rot. Bonds5

About N-(5-bromo-2-methylphenyl)-2-[[ethylamino-(prop-2-ynylamino)methylidene]amino]acetamide;hydroiodide

N-(5-bromo-2-methylphenyl)-2-[[ethylamino-(prop-2-ynylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 111848758) has the molecular formula C15H20BrIN4O and a molecular weight of 479.16 g/mol. Its IUPAC name is N-(5-bromo-2-methylphenyl)-2-[[ethylamino-(prop-2-ynylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-(5-bromo-2-methylphenyl)-2-[[ethylamino-(prop-2-ynylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID111848758
Molecular FormulaC15H20BrIN4O
Molecular Weight479.16 g/mol
Exact Mass477.99
IUPAC NameN-(5-bromo-2-methylphenyl)-2-[[ethylamino-(prop-2-ynylamino)methylidene]amino]acetamide;hydroiodide
SMILESC#CCN/C(=N/CC(=O)Nc1cc(Br)ccc1C)NCC.I
InChIInChI=1S/C15H19BrN4O.HI/c1-4-8-18-15(17-5-2)19-10-14(21)20-13-9-12(16)7-6-11(13)3;/h1,6-7,9H,5,8,10H2,2-3H3,(H,20,21)(H2,17,18,19);1H
InChIKeyNYEGWYNMCDMZQT-UHFFFAOYSA-N
XLogP2.50
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.16
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[bis(ethylamino)methylideneamino]-N-(5-bromo-2-methylphenyl)acetamide;hydroiodide
CID 110926492
N-(5-bromo-2-methylphenyl)-2-[[(tert-butylamino)-(ethylamino)methylidene]amino]acetamide
CID 110965742
N-[2-[[N'-[2-(5-bromo-2-methylanilino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111928144
N-(5-bromo-2-methylphenyl)-2-[[[(2,2-diethyl-4-hydroxybutyl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111716675
N-(5-bromo-2-methylphenyl)-2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 110944549
N-(5-bromo-2-methylphenyl)-2-[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]acetamide;hydroiodide
CID 111611749
N-(5-bromo-2-methylphenyl)-2-[[ethylamino-[2-(2-hydroxyethyl)pentylamino]methylidene]amino]acetamide;hydroiodide
CID 111713186
N-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111178327
N-(5-bromo-2-methylphenyl)-2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111940884
4-bromo-N-[3-[[ethylamino-(prop-2-ynylamino)methylidene]amino]propyl]benzamide;hydroiodide
CID 136922198
2-[[amino-(2-methylpropylamino)methylidene]amino]-N-(5-bromo-2-methylphenyl)acetamide;hydroiodide
CID 111093213
4-bromo-N-[3-[[ethylamino-(prop-2-ynylamino)methylidene]amino]propyl]benzamide
CID 136922199

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-methylphenyl)-2-[[ethylamino-(prop-2-ynylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N-(5-bromo-2-methylphenyl)-2-[[ethylamino-(prop-2-ynylamino)methylidene]amino]acetamide;hydroiodide (CID 111848758) is N-(5-bromo-2-methylphenyl)-2-[[ethylamino-(prop-2-ynylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N-(5-bromo-2-methylphenyl)-2-[[ethylamino-(prop-2-ynylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N-(5-bromo-2-methylphenyl)-2-[[ethylamino-(prop-2-ynylamino)methylidene]amino]acetamide;hydroiodide is C#CCN/C(=N/CC(=O)Nc1cc(Br)ccc1C)NCC.I.
What is the InChIKey of N-(5-bromo-2-methylphenyl)-2-[[ethylamino-(prop-2-ynylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is NYEGWYNMCDMZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN4O.HI/c1-4-8-18-15(17-5-2)19-10-14(21)20-13-9-12(16)7-6-11(13)3;/h1,6-7,9H,5,8,10H2,2-3H3,(H,20,21)(H2,17,18,19);1H.
What are the key properties of N-(5-bromo-2-methylphenyl)-2-[[ethylamino-(prop-2-ynylamino)methylidene]amino]acetamide;hydroiodide?
N-(5-bromo-2-methylphenyl)-2-[[ethylamino-(prop-2-ynylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 479.16 g/mol, XLogP of 2.50, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-methylphenyl)-2-[[ethylamino-(prop-2-ynylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111848758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).