N,N-diethyl-2-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide

C15H27IN4OS — CID 111009698

IUPACN,N-diethyl-2-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccs1)N(C)CC(=O)N(CC)CC.I
InChIInChI=1S/C15H26N4OS.HI/c1-5-16-15(17-11-13-9-8-10-21-13)18(4)12-14(20)19(6-2)7-3;/h8-10H,5-7,11-12H2,1-4H3,(H,16,17);1H
InChIKeyJKHUCLHGJPHJGK-UHFFFAOYSA-N
MW438.38 g/mol
LogP2.63
Rot. Bonds7

About N,N-diethyl-2-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide

N,N-diethyl-2-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide (PubChem CID 111009698) has the molecular formula C15H27IN4OS and a molecular weight of 438.38 g/mol. Its IUPAC name is N,N-diethyl-2-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-diethyl-2-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
PubChem CID111009698
Molecular FormulaC15H27IN4OS
Molecular Weight438.38 g/mol
Exact Mass438.10
IUPAC NameN,N-diethyl-2-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccs1)N(C)CC(=O)N(CC)CC.I
InChIInChI=1S/C15H26N4OS.HI/c1-5-16-15(17-11-13-9-8-10-21-13)18(4)12-14(20)19(6-2)7-3;/h8-10H,5-7,11-12H2,1-4H3,(H,16,17);1H
InChIKeyJKHUCLHGJPHJGK-UHFFFAOYSA-N
XLogP2.63
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.38
LogP ≤ 52.63
H-Bond Donors ≤ 51
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,N-diethyl-2-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009938
N,N-diethyl-2-[[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]-methylamino]acetamide
CID 111010173
2-[[N'-[[3-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
CID 111010494
N,N-diethyl-2-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]-methylamino]acetamide
CID 111010475
N,N-diethyl-2-[[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111510062
N,N-diethyl-2-[[N-ethyl-N'-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]-methylamino]acetamide
CID 111009265
2-[[N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
CID 111009237
N,N-diethyl-2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111010000
N,N-diethyl-2-[[N-ethyl-N'-(isoquinolin-1-ylmethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009600
N-benzyl-2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide
CID 111009368
2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
CID 111010318
N,N-diethyl-2-[[N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]-methylamino]acetamide
CID 111009169

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide?
The IUPAC name of N,N-diethyl-2-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide (CID 111009698) is N,N-diethyl-2-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide.
What is the SMILES notation for N,N-diethyl-2-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide?
The canonical SMILES for N,N-diethyl-2-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide is CCN/C(=N\Cc1cccs1)N(C)CC(=O)N(CC)CC.I.
What is the InChIKey of N,N-diethyl-2-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide?
The InChIKey is JKHUCLHGJPHJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4OS.HI/c1-5-16-15(17-11-13-9-8-10-21-13)18(4)12-14(20)19(6-2)7-3;/h8-10H,5-7,11-12H2,1-4H3,(H,16,17);1H.
What are the key properties of N,N-diethyl-2-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide?
N,N-diethyl-2-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide has a molecular weight of 438.38 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide is sourced from PubChem (CID 111009698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).