3-[2-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide

C19H28IN5OS — CID 109424703

IUPAC3-[2-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\CCc1cccc(C(=O)NC)c1)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C19H27N5OS.HI/c1-5-21-19(24(4)12-17-13-26-14(2)23-17)22-10-9-15-7-6-8-16(11-15)18(25)20-3;/h6-8,11,13H,5,9-10,12H2,1-4H3,(H,20,25)(H,21,22);1H
InChIKeyKSGXVGSJEPHGDQ-UHFFFAOYSA-N
MW501.44 g/mol
LogP3.07
Rot. Bonds7

About 3-[2-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide

3-[2-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide (PubChem CID 109424703) has the molecular formula C19H28IN5OS and a molecular weight of 501.44 g/mol. Its IUPAC name is 3-[2-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[2-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide
PubChem CID109424703
Molecular FormulaC19H28IN5OS
Molecular Weight501.44 g/mol
Exact Mass501.11
IUPAC Name3-[2-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\CCc1cccc(C(=O)NC)c1)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C19H27N5OS.HI/c1-5-21-19(24(4)12-17-13-26-14(2)23-17)22-10-9-15-7-6-8-16(11-15)18(25)20-3;/h6-8,11,13H,5,9-10,12H2,1-4H3,(H,20,25)(H,21,22);1H
InChIKeyKSGXVGSJEPHGDQ-UHFFFAOYSA-N
XLogP3.07
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.44
LogP ≤ 53.07
H-Bond Donors ≤ 52
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

3-ethyl-1-methyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423121
3-[2-[[dimethylamino(ethylamino)methylidene]amino]ethyl]-N-methylbenzamide
CID 111632276
3-ethyl-2-[3-(3-methoxyphenyl)propyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109425273
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-propylguanidine
CID 109423768
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-thiophen-2-ylethyl)guanidine
CID 109423172
2-[3-[benzyl(methyl)amino]butyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109423624
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-quinolin-8-ylethyl)guanidine;hydroiodide
CID 109421893
4-chloro-N-[2-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]ethyl]benzamide
CID 109421326
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-phenylmethoxyethyl)guanidine
CID 109423636
3-ethyl-1-methyl-2-[2-(3-methylphenoxy)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421275
2-[2-(2-ethoxyphenyl)ethyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109425269
3-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 109421182

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide?
The IUPAC name of 3-[2-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide (CID 109424703) is 3-[2-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide.
What is the SMILES notation for 3-[2-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide?
The canonical SMILES for 3-[2-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide is CCN/C(=N\CCc1cccc(C(=O)NC)c1)N(C)Cc1csc(C)n1.I.
What is the InChIKey of 3-[2-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide?
The InChIKey is KSGXVGSJEPHGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5OS.HI/c1-5-21-19(24(4)12-17-13-26-14(2)23-17)22-10-9-15-7-6-8-16(11-15)18(25)20-3;/h6-8,11,13H,5,9-10,12H2,1-4H3,(H,20,25)(H,21,22);1H.
What are the key properties of 3-[2-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide?
3-[2-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide has a molecular weight of 501.44 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 109424703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).