2-(dimethylamino)-N-[3-[[[ethylamino-[(2-methyl-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide

C22H34IN5OS — CID 111581961

IUPAC2-(dimethylamino)-N-[3-[[[ethylamino-[(2-methyl-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(NC(=O)CN(C)C)c1)NCC(C)(C)c1cccs1.I
InChIInChI=1S/C22H33N5OS.HI/c1-6-23-21(25-16-22(2,3)19-11-8-12-29-19)24-14-17-9-7-10-18(13-17)26-20(28)15-27(4)5;/h7-13H,6,14-16H2,1-5H3,(H,26,28)(H2,23,24,25);1H
InChIKeyZHKNSJHCYGCTCY-UHFFFAOYSA-N
MW543.52 g/mol
LogP3.90
Rot. Bonds9

About 2-(dimethylamino)-N-[3-[[[ethylamino-[(2-methyl-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide

2-(dimethylamino)-N-[3-[[[ethylamino-[(2-methyl-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide (PubChem CID 111581961) has the molecular formula C22H34IN5OS and a molecular weight of 543.52 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[3-[[[ethylamino-[(2-methyl-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[3-[[[ethylamino-[(2-methyl-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide
PubChem CID111581961
Molecular FormulaC22H34IN5OS
Molecular Weight543.52 g/mol
Exact Mass543.15
IUPAC Name2-(dimethylamino)-N-[3-[[[ethylamino-[(2-methyl-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(NC(=O)CN(C)C)c1)NCC(C)(C)c1cccs1.I
InChIInChI=1S/C22H33N5OS.HI/c1-6-23-21(25-16-22(2,3)19-11-8-12-29-19)24-14-17-9-7-10-18(13-17)26-20(28)15-27(4)5;/h7-13H,6,14-16H2,1-5H3,(H,26,28)(H2,23,24,25);1H
InChIKeyZHKNSJHCYGCTCY-UHFFFAOYSA-N
XLogP3.90
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.52
LogP ≤ 53.90
H-Bond Donors ≤ 53
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

N-[3-[[[ethylamino-[(2-methyl-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
CID 111581543
N-[3-[[[ethylamino-[(2-methyl-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111581539
N-[3-[[[ethylamino-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 109420345
N-[3-[[[ethylamino-[(2-methyl-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111581807
2-(dimethylamino)-N-[3-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide
CID 111520983
1-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111581831
2-(dimethylamino)-N-[3-[[[ethylamino-[[4-(trifluoromethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]acetamide
CID 111420341
2-(dimethylamino)-N-[3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111231734
2-(dimethylamino)-N-[3-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111421490
2-(dimethylamino)-N-[3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]phenyl]acetamide
CID 111231735
2-[[ethylamino-[(2-methyl-2-thiophen-2-ylpropyl)amino]methylidene]amino]-N-(4-hydroxyphenyl)acetamide
CID 111985239
2-(dimethylamino)-N-[3-[[[ethylamino-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111366258

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[3-[[[ethylamino-[(2-methyl-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide?
The IUPAC name of 2-(dimethylamino)-N-[3-[[[ethylamino-[(2-methyl-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide (CID 111581961) is 2-(dimethylamino)-N-[3-[[[ethylamino-[(2-methyl-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide.
What is the SMILES notation for 2-(dimethylamino)-N-[3-[[[ethylamino-[(2-methyl-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide?
The canonical SMILES for 2-(dimethylamino)-N-[3-[[[ethylamino-[(2-methyl-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide is CCN/C(=N\Cc1cccc(NC(=O)CN(C)C)c1)NCC(C)(C)c1cccs1.I.
What is the InChIKey of 2-(dimethylamino)-N-[3-[[[ethylamino-[(2-methyl-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide?
The InChIKey is ZHKNSJHCYGCTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5OS.HI/c1-6-23-21(25-16-22(2,3)19-11-8-12-29-19)24-14-17-9-7-10-18(13-17)26-20(28)15-27(4)5;/h7-13H,6,14-16H2,1-5H3,(H,26,28)(H2,23,24,25);1H.
What are the key properties of 2-(dimethylamino)-N-[3-[[[ethylamino-[(2-methyl-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide?
2-(dimethylamino)-N-[3-[[[ethylamino-[(2-methyl-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide has a molecular weight of 543.52 g/mol, XLogP of 3.90, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[3-[[[ethylamino-[(2-methyl-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 111581961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).