4-bromo-N-[3-[[ethylamino-(prop-2-ynylamino)methylidene]amino]propyl]benzamide;hydroiodide

C16H22BrIN4O — CID 136922198

IUPAC4-bromo-N-[3-[[ethylamino-(prop-2-ynylamino)methylidene]amino]propyl]benzamide;hydroiodide
SMILESC#CCN/C(=N/CCCNC(=O)c1ccc(Br)cc1)NCC.I
InChIInChI=1S/C16H21BrN4O.HI/c1-3-10-20-16(18-4-2)21-12-5-11-19-15(22)13-6-8-14(17)9-7-13;/h1,6-9H,4-5,10-12H2,2H3,(H,19,22)(H2,18,20,21);1H
InChIKeyJJEBTUFUUQKOGP-UHFFFAOYSA-N
MW493.19 g/mol
LogP2.38
Rot. Bonds7

About 4-bromo-N-[3-[[ethylamino-(prop-2-ynylamino)methylidene]amino]propyl]benzamide;hydroiodide

4-bromo-N-[3-[[ethylamino-(prop-2-ynylamino)methylidene]amino]propyl]benzamide;hydroiodide (PubChem CID 136922198) has the molecular formula C16H22BrIN4O and a molecular weight of 493.19 g/mol. Its IUPAC name is 4-bromo-N-[3-[[ethylamino-(prop-2-ynylamino)methylidene]amino]propyl]benzamide;hydroiodide.

Molecular Properties

Compound Name4-bromo-N-[3-[[ethylamino-(prop-2-ynylamino)methylidene]amino]propyl]benzamide;hydroiodide
PubChem CID136922198
Molecular FormulaC16H22BrIN4O
Molecular Weight493.19 g/mol
Exact Mass492.00
IUPAC Name4-bromo-N-[3-[[ethylamino-(prop-2-ynylamino)methylidene]amino]propyl]benzamide;hydroiodide
SMILESC#CCN/C(=N/CCCNC(=O)c1ccc(Br)cc1)NCC.I
InChIInChI=1S/C16H21BrN4O.HI/c1-3-10-20-16(18-4-2)21-12-5-11-19-15(22)13-6-8-14(17)9-7-13;/h1,6-9H,4-5,10-12H2,2H3,(H,19,22)(H2,18,20,21);1H
InChIKeyJJEBTUFUUQKOGP-UHFFFAOYSA-N
XLogP2.38
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.19
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

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Related Compounds

4-bromo-N-[3-[[ethylamino-(prop-2-ynylamino)methylidene]amino]propyl]benzamide
CID 136922199
4-bromo-N-[2-[(N-ethyl-N'-propylcarbamimidoyl)amino]ethyl]benzamide
CID 111225655
4-bromo-N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111629167
4-bromo-N-[2-[[N'-[2-(cyclopropanecarbonylamino)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111926907
4-bromo-N-[3-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111868815
N-[2-[[ethylamino-(prop-2-ynylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 136921877
4-bromo-N-[3-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propyl]benzamide
CID 111929179
4-bromo-N-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide
CID 111278287
N-[3-[[(tert-butylamino)-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide
CID 110966055
N-[3-[[ethylamino-(4-methylpentylamino)methylidene]amino]propyl]benzamide;hydroiodide
CID 111943664
N-[3-[[ethylamino-(prop-2-enylamino)methylidene]amino]propyl]benzamide;hydroiodide
CID 136925803
N-(5-bromo-2-methylphenyl)-2-[[ethylamino-(prop-2-ynylamino)methylidene]amino]acetamide;hydroiodide
CID 111848758

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[[ethylamino-(prop-2-ynylamino)methylidene]amino]propyl]benzamide;hydroiodide?
The IUPAC name of 4-bromo-N-[3-[[ethylamino-(prop-2-ynylamino)methylidene]amino]propyl]benzamide;hydroiodide (CID 136922198) is 4-bromo-N-[3-[[ethylamino-(prop-2-ynylamino)methylidene]amino]propyl]benzamide;hydroiodide.
What is the SMILES notation for 4-bromo-N-[3-[[ethylamino-(prop-2-ynylamino)methylidene]amino]propyl]benzamide;hydroiodide?
The canonical SMILES for 4-bromo-N-[3-[[ethylamino-(prop-2-ynylamino)methylidene]amino]propyl]benzamide;hydroiodide is C#CCN/C(=N/CCCNC(=O)c1ccc(Br)cc1)NCC.I.
What is the InChIKey of 4-bromo-N-[3-[[ethylamino-(prop-2-ynylamino)methylidene]amino]propyl]benzamide;hydroiodide?
The InChIKey is JJEBTUFUUQKOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN4O.HI/c1-3-10-20-16(18-4-2)21-12-5-11-19-15(22)13-6-8-14(17)9-7-13;/h1,6-9H,4-5,10-12H2,2H3,(H,19,22)(H2,18,20,21);1H.
What are the key properties of 4-bromo-N-[3-[[ethylamino-(prop-2-ynylamino)methylidene]amino]propyl]benzamide;hydroiodide?
4-bromo-N-[3-[[ethylamino-(prop-2-ynylamino)methylidene]amino]propyl]benzamide;hydroiodide has a molecular weight of 493.19 g/mol, XLogP of 2.38, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[[ethylamino-(prop-2-ynylamino)methylidene]amino]propyl]benzamide;hydroiodide is sourced from PubChem (CID 136922198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).