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

C21H32IN5OS — CID 109425385

IUPACN,N-diethyl-4-[[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(CC)CC)cc1)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C21H31N5OS.HI/c1-6-22-21(25(5)14-19-15-28-16(4)24-19)23-13-17-9-11-18(12-10-17)20(27)26(7-2)8-3;/h9-12,15H,6-8,13-14H2,1-5H3,(H,22,23);1H
InChIKeyYBMAVCYPWRNSIB-UHFFFAOYSA-N
MW529.49 g/mol
LogP4.15
Rot. Bonds8

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

N,N-diethyl-4-[[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 109425385) has the molecular formula C21H32IN5OS and a molecular weight of 529.49 g/mol. Its IUPAC name is N,N-diethyl-4-[[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN,N-diethyl-4-[[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID109425385
Molecular FormulaC21H32IN5OS
Molecular Weight529.49 g/mol
Exact Mass529.14
IUPAC NameN,N-diethyl-4-[[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(CC)CC)cc1)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C21H31N5OS.HI/c1-6-22-21(25(5)14-19-15-28-16(4)24-19)23-13-17-9-11-18(12-10-17)20(27)26(7-2)8-3;/h9-12,15H,6-8,13-14H2,1-5H3,(H,22,23);1H
InChIKeyYBMAVCYPWRNSIB-UHFFFAOYSA-N
XLogP4.15
TPSA60.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.49
LogP ≤ 54.15
H-Bond Donors ≤ 51
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-2-[[4-(methoxymethyl)phenyl]methyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424397
3-ethyl-1-methyl-2-[(4-methylsulfanylphenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422670
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109422027
3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423643
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 109422028
4-[[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide
CID 110950330
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 109421935
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424871
3-ethyl-1-methyl-2-[(2-methylphenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424283
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-propylguanidine
CID 109423768
3-ethyl-1-methyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109425345
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

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N,N-diethyl-4-[[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]methyl]benzamide;hydroiodide (CID 109425385) is N,N-diethyl-4-[[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N,N-diethyl-4-[[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N,N-diethyl-4-[[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]methyl]benzamide;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)N(CC)CC)cc1)N(C)Cc1csc(C)n1.I.
What is the InChIKey of N,N-diethyl-4-[[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is YBMAVCYPWRNSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5OS.HI/c1-6-22-21(25(5)14-19-15-28-16(4)24-19)23-13-17-9-11-18(12-10-17)20(27)26(7-2)8-3;/h9-12,15H,6-8,13-14H2,1-5H3,(H,22,23);1H.
What are the key properties of N,N-diethyl-4-[[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]methyl]benzamide;hydroiodide?
N,N-diethyl-4-[[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 529.49 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 109425385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).