3-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide

C20H28N4OS — CID 111670274

IUPAC3-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\Cc1sccc1C)NCCc1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C20H28N4OS/c1-5-21-20(23-14-18-15(2)10-12-26-18)22-11-9-16-7-6-8-17(13-16)19(25)24(3)4/h6-8,10,12-13H,5,9,11,14H2,1-4H3,(H2,21,22,23)
InChIKeyHQDZNQJANCELMW-UHFFFAOYSA-N
MW372.54 g/mol
LogP3.06
Rot. Bonds7

About 3-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide

3-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide (PubChem CID 111670274) has the molecular formula C20H28N4OS and a molecular weight of 372.54 g/mol. Its IUPAC name is 3-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
PubChem CID111670274
Molecular FormulaC20H28N4OS
Molecular Weight372.54 g/mol
Exact Mass372.20
IUPAC Name3-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\Cc1sccc1C)NCCc1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C20H28N4OS/c1-5-21-20(23-14-18-15(2)10-12-26-18)22-11-9-16-7-6-8-17(13-16)19(25)24(3)4/h6-8,10,12-13H,5,9,11,14H2,1-4H3,(H2,21,22,23)
InChIKeyHQDZNQJANCELMW-UHFFFAOYSA-N
XLogP3.06
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 53.06
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'}

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Related Compounds

3-[2-[[N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111670184
3-[2-[[N'-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669203
3-[2-[[N-ethyl-N'-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668018
3-[2-[[N-ethyl-N'-(2-phenylethyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669888
3-[2-[[N-ethyl-N'-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111667897
N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111892790
3-[2-[[N-ethyl-N'-[[3-(propan-2-yloxymethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669634
3-[2-[[N'-[[3-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111670512
3-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide
CID 111893917
3-[2-[[[2-(3,5-dichlorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide
CID 111670420
3-[2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669542
3-[2-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111670262

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide (CID 111670274) is 3-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide is CCN/C(=N\Cc1sccc1C)NCCc1cccc(C(=O)N(C)C)c1.
What is the InChIKey of 3-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The InChIKey is HQDZNQJANCELMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4OS/c1-5-21-20(23-14-18-15(2)10-12-26-18)22-11-9-16-7-6-8-17(13-16)19(25)24(3)4/h6-8,10,12-13H,5,9,11,14H2,1-4H3,(H2,21,22,23).
What are the key properties of 3-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
3-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide has a molecular weight of 372.54 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 111670274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).