3-[[[ethylamino-[[2-(furan-2-yl)-2-hydroxypropyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide

C19H27IN4O3 — CID 111672249

IUPAC3-[[[ethylamino-[[2-(furan-2-yl)-2-hydroxypropyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC)c1)NCC(C)(O)c1ccco1.I
InChIInChI=1S/C19H26N4O3.HI/c1-4-21-18(23-13-19(2,25)16-9-6-10-26-16)22-12-14-7-5-8-15(11-14)17(24)20-3;/h5-11,25H,4,12-13H2,1-3H3,(H,20,24)(H2,21,22,23);1H
InChIKeyCGBNGHIUNFXTKA-UHFFFAOYSA-N
MW486.35 g/mol
LogP2.22
Rot. Bonds7

About 3-[[[ethylamino-[[2-(furan-2-yl)-2-hydroxypropyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide

3-[[[ethylamino-[[2-(furan-2-yl)-2-hydroxypropyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide (PubChem CID 111672249) has the molecular formula C19H27IN4O3 and a molecular weight of 486.35 g/mol. Its IUPAC name is 3-[[[ethylamino-[[2-(furan-2-yl)-2-hydroxypropyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[ethylamino-[[2-(furan-2-yl)-2-hydroxypropyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
PubChem CID111672249
Molecular FormulaC19H27IN4O3
Molecular Weight486.35 g/mol
Exact Mass486.11
IUPAC Name3-[[[ethylamino-[[2-(furan-2-yl)-2-hydroxypropyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC)c1)NCC(C)(O)c1ccco1.I
InChIInChI=1S/C19H26N4O3.HI/c1-4-21-18(23-13-19(2,25)16-9-6-10-26-16)22-12-14-7-5-8-15(11-14)17(24)20-3;/h5-11,25H,4,12-13H2,1-3H3,(H,20,24)(H2,21,22,23);1H
InChIKeyCGBNGHIUNFXTKA-UHFFFAOYSA-N
XLogP2.22
TPSA98.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.35
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

4-[[[ethylamino-[[2-(furan-2-yl)-2-hydroxypropyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111672471
2-benzyl-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111492847
1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111671800
N-[3-[[[ethylamino-[[2-(furan-2-yl)-2-hydroxypropyl]amino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111672215
N-tert-butyl-3-[[[ethylamino-[[2-hydroxy-2-(5-methylfuran-2-yl)propyl]amino]methylidene]amino]methyl]benzamide
CID 111664187
3-[[[ethylamino-[(2-hydroxy-2-phenylpropyl)amino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 109417016
3-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 110964922
3-[[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111655511
1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide
CID 111672443
3-[[[ethylamino-[(2-methyl-2-morpholin-4-ylpropyl)amino]methylidene]amino]methyl]-N-methylbenzamide
CID 111313384
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine
CID 111671926
1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111672857

Frequently Asked Questions

What is the IUPAC name of 3-[[[ethylamino-[[2-(furan-2-yl)-2-hydroxypropyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
The IUPAC name of 3-[[[ethylamino-[[2-(furan-2-yl)-2-hydroxypropyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide (CID 111672249) is 3-[[[ethylamino-[[2-(furan-2-yl)-2-hydroxypropyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide.
What is the SMILES notation for 3-[[[ethylamino-[[2-(furan-2-yl)-2-hydroxypropyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
The canonical SMILES for 3-[[[ethylamino-[[2-(furan-2-yl)-2-hydroxypropyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide is CCN/C(=N\Cc1cccc(C(=O)NC)c1)NCC(C)(O)c1ccco1.I.
What is the InChIKey of 3-[[[ethylamino-[[2-(furan-2-yl)-2-hydroxypropyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
The InChIKey is CGBNGHIUNFXTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3.HI/c1-4-21-18(23-13-19(2,25)16-9-6-10-26-16)22-12-14-7-5-8-15(11-14)17(24)20-3;/h5-11,25H,4,12-13H2,1-3H3,(H,20,24)(H2,21,22,23);1H.
What are the key properties of 3-[[[ethylamino-[[2-(furan-2-yl)-2-hydroxypropyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
3-[[[ethylamino-[[2-(furan-2-yl)-2-hydroxypropyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide has a molecular weight of 486.35 g/mol, XLogP of 2.22, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[ethylamino-[[2-(furan-2-yl)-2-hydroxypropyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 111672249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).