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

C16H25IN4O — CID 136925803

IUPACN-[3-[[ethylamino-(prop-2-enylamino)methylidene]amino]propyl]benzamide;hydroiodide
SMILESC=CCN/C(=N/CCCNC(=O)c1ccccc1)NCC.I
InChIInChI=1S/C16H24N4O.HI/c1-3-11-19-16(17-4-2)20-13-8-12-18-15(21)14-9-6-5-7-10-14;/h3,5-7,9-10H,1,4,8,11-13H2,2H3,(H,18,21)(H2,17,19,20);1H
InChIKeyNIXQKZPTOQJZQZ-UHFFFAOYSA-N
MW416.31 g/mol
LogP2.17
Rot. Bonds8

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

N-[3-[[ethylamino-(prop-2-enylamino)methylidene]amino]propyl]benzamide;hydroiodide (PubChem CID 136925803) has the molecular formula C16H25IN4O and a molecular weight of 416.31 g/mol. Its IUPAC name is N-[3-[[ethylamino-(prop-2-enylamino)methylidene]amino]propyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[ethylamino-(prop-2-enylamino)methylidene]amino]propyl]benzamide;hydroiodide
PubChem CID136925803
Molecular FormulaC16H25IN4O
Molecular Weight416.31 g/mol
Exact Mass416.11
IUPAC NameN-[3-[[ethylamino-(prop-2-enylamino)methylidene]amino]propyl]benzamide;hydroiodide
SMILESC=CCN/C(=N/CCCNC(=O)c1ccccc1)NCC.I
InChIInChI=1S/C16H24N4O.HI/c1-3-11-19-16(17-4-2)20-13-8-12-18-15(21)14-9-6-5-7-10-14;/h3,5-7,9-10H,1,4,8,11-13H2,2H3,(H,18,21)(H2,17,19,20);1H
InChIKeyNIXQKZPTOQJZQZ-UHFFFAOYSA-N
XLogP2.17
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.31
LogP ≤ 52.17
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide
CID 111246982
N-[3-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide
CID 111238796
N-[3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propyl]benzamide
CID 111005793
N-[3-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]propyl]benzamide
CID 109498538
N-[2-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]benzamide
CID 110940306
N-[3-[[butylamino(ethylamino)methylidene]amino]propyl]-3-hydroxybenzamide;hydroiodide
CID 111150111
N-[2-[[N'-[2-(2-butoxyethoxy)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111693223
N-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111555299
N-[2-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide
CID 111325160
N-[2-[[N-ethyl-N'-[2-[3-methoxypropyl(methyl)amino]ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111650539

Frequently Asked Questions

What is the IUPAC name of N-[3-[[ethylamino-(prop-2-enylamino)methylidene]amino]propyl]benzamide;hydroiodide?
The IUPAC name of N-[3-[[ethylamino-(prop-2-enylamino)methylidene]amino]propyl]benzamide;hydroiodide (CID 136925803) is N-[3-[[ethylamino-(prop-2-enylamino)methylidene]amino]propyl]benzamide;hydroiodide.
What is the SMILES notation for N-[3-[[ethylamino-(prop-2-enylamino)methylidene]amino]propyl]benzamide;hydroiodide?
The canonical SMILES for N-[3-[[ethylamino-(prop-2-enylamino)methylidene]amino]propyl]benzamide;hydroiodide is C=CCN/C(=N/CCCNC(=O)c1ccccc1)NCC.I.
What is the InChIKey of N-[3-[[ethylamino-(prop-2-enylamino)methylidene]amino]propyl]benzamide;hydroiodide?
The InChIKey is NIXQKZPTOQJZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O.HI/c1-3-11-19-16(17-4-2)20-13-8-12-18-15(21)14-9-6-5-7-10-14;/h3,5-7,9-10H,1,4,8,11-13H2,2H3,(H,18,21)(H2,17,19,20);1H.
What are the key properties of N-[3-[[ethylamino-(prop-2-enylamino)methylidene]amino]propyl]benzamide;hydroiodide?
N-[3-[[ethylamino-(prop-2-enylamino)methylidene]amino]propyl]benzamide;hydroiodide has a molecular weight of 416.31 g/mol, XLogP of 2.17, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[ethylamino-(prop-2-enylamino)methylidene]amino]propyl]benzamide;hydroiodide is sourced from PubChem (CID 136925803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).