N-[3-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide

C20H35IN4O2 — CID 111238796

IUPACN-[3-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide
SMILESCCCCOCCCN/C(=N/CCCNC(=O)c1ccccc1)NCC.I
InChIInChI=1S/C20H34N4O2.HI/c1-3-5-16-26-17-10-15-24-20(21-4-2)23-14-9-13-22-19(25)18-11-7-6-8-12-18;/h6-8,11-12H,3-5,9-10,13-17H2,1-2H3,(H,22,25)(H2,21,23,24);1H
InChIKeyHPUOFRZZJIAWRS-UHFFFAOYSA-N
MW490.43 g/mol
LogP3.19
Rot. Bonds13

About N-[3-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide

N-[3-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide (PubChem CID 111238796) has the molecular formula C20H35IN4O2 and a molecular weight of 490.43 g/mol. Its IUPAC name is N-[3-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide
PubChem CID111238796
Molecular FormulaC20H35IN4O2
Molecular Weight490.43 g/mol
Exact Mass490.18
IUPAC NameN-[3-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide
SMILESCCCCOCCCN/C(=N/CCCNC(=O)c1ccccc1)NCC.I
InChIInChI=1S/C20H34N4O2.HI/c1-3-5-16-26-17-10-15-24-20(21-4-2)23-14-9-13-22-19(25)18-11-7-6-8-12-18;/h6-8,11-12H,3-5,9-10,13-17H2,1-2H3,(H,22,25)(H2,21,23,24);1H
InChIKeyHPUOFRZZJIAWRS-UHFFFAOYSA-N
XLogP3.19
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.43
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

N-[2-[[N'-[2-(2-butoxyethoxy)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111693223
N-[3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propyl]benzamide
CID 111005793
N-[2-[[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 111239039
N-[3-[[ethylamino-(4-methylpentylamino)methylidene]amino]propyl]benzamide;hydroiodide
CID 111943664
3-bromo-N-[3-[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]propyl]benzamide
CID 111406385
N-[2-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]benzamide
CID 110940306
N-[3-[[(tert-butylamino)-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide
CID 110966055
N-[2-[[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111240135
N-[3-[[ethylamino-(prop-2-enylamino)methylidene]amino]propyl]benzamide;hydroiodide
CID 136925803
N-[3-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide
CID 111246982
N-[3-[[butylamino(ethylamino)methylidene]amino]propyl]-3-hydroxybenzamide;hydroiodide
CID 111150111
2-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111239439

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide?
The IUPAC name of N-[3-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide (CID 111238796) is N-[3-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide.
What is the SMILES notation for N-[3-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide?
The canonical SMILES for N-[3-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide is CCCCOCCCN/C(=N/CCCNC(=O)c1ccccc1)NCC.I.
What is the InChIKey of N-[3-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide?
The InChIKey is HPUOFRZZJIAWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2.HI/c1-3-5-16-26-17-10-15-24-20(21-4-2)23-14-9-13-22-19(25)18-11-7-6-8-12-18;/h6-8,11-12H,3-5,9-10,13-17H2,1-2H3,(H,22,25)(H2,21,23,24);1H.
What are the key properties of N-[3-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide?
N-[3-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide has a molecular weight of 490.43 g/mol, XLogP of 3.19, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide is sourced from PubChem (CID 111238796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).