4-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

C21H31IN4OS — CID 111673409

IUPAC4-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCC(C)Cc1cccs1.I
InChIInChI=1S/C21H30N4OS.HI/c1-5-22-21(23-14-16(2)13-19-7-6-12-27-19)24-15-17-8-10-18(11-9-17)20(26)25(3)4;/h6-12,16H,5,13-15H2,1-4H3,(H2,22,23,24);1H
InChIKeyCKLCLXDTBYUUCN-UHFFFAOYSA-N
MW514.48 g/mol
LogP4.00
Rot. Bonds8

About 4-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

4-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111673409) has the molecular formula C21H31IN4OS and a molecular weight of 514.48 g/mol. Its IUPAC name is 4-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID111673409
Molecular FormulaC21H31IN4OS
Molecular Weight514.48 g/mol
Exact Mass514.13
IUPAC Name4-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCC(C)Cc1cccs1.I
InChIInChI=1S/C21H30N4OS.HI/c1-5-22-21(23-14-16(2)13-19-7-6-12-27-19)24-15-17-8-10-18(11-9-17)20(26)25(3)4;/h6-12,16H,5,13-15H2,1-4H3,(H2,22,23,24);1H
InChIKeyCKLCLXDTBYUUCN-UHFFFAOYSA-N
XLogP4.00
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.48
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111674397
1-ethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111673857
2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111673420
2-(dimethylamino)-N-[3-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide
CID 111520983
methyl 3-[[N'-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 111875112
1-ethyl-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673325
1-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111674225
4-[[[N'-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111875387
4-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]benzamide
CID 111257893
4-[[[ethylamino-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111874855
4-[[[[[2-(diethylamino)-2-phenylethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111011280
1,3-diethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111465195

Frequently Asked Questions

What is the IUPAC name of 4-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 4-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (CID 111673409) is 4-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCC(C)Cc1cccs1.I.
What is the InChIKey of 4-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is CKLCLXDTBYUUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4OS.HI/c1-5-22-21(23-14-16(2)13-19-7-6-12-27-19)24-15-17-8-10-18(11-9-17)20(26)25(3)4;/h6-12,16H,5,13-15H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 4-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
4-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 514.48 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111673409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).