N-benzyl-N-ethyl-2-[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide

C20H29IN4OS — CID 111349051

IUPACN-benzyl-N-ethyl-2-[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)N(CC)Cc1ccccc1)NCCc1cccs1.I
InChIInChI=1S/C20H28N4OS.HI/c1-3-21-20(22-13-12-18-11-8-14-26-18)23-15-19(25)24(4-2)16-17-9-6-5-7-10-17;/h5-11,14H,3-4,12-13,15-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyDWIBSUVMHPKFQA-UHFFFAOYSA-N
MW500.45 g/mol
LogP3.51
Rot. Bonds9

About N-benzyl-N-ethyl-2-[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide

N-benzyl-N-ethyl-2-[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 111349051) has the molecular formula C20H29IN4OS and a molecular weight of 500.45 g/mol. Its IUPAC name is N-benzyl-N-ethyl-2-[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-benzyl-N-ethyl-2-[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID111349051
Molecular FormulaC20H29IN4OS
Molecular Weight500.45 g/mol
Exact Mass500.11
IUPAC NameN-benzyl-N-ethyl-2-[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)N(CC)Cc1ccccc1)NCCc1cccs1.I
InChIInChI=1S/C20H28N4OS.HI/c1-3-21-20(22-13-12-18-11-8-14-26-18)23-15-19(25)24(4-2)16-17-9-6-5-7-10-17;/h5-11,14H,3-4,12-13,15-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyDWIBSUVMHPKFQA-UHFFFAOYSA-N
XLogP3.51
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.45
LogP ≤ 53.51
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-benzyl-N-ethyl-2-[[ethylamino-(2-methoxyethylamino)methylidene]amino]acetamide;hydroiodide
CID 110939561
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CID 111927262
N-benzyl-N-ethyl-2-[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide
CID 111338904
2-[bis(2-thiophen-2-ylethylamino)methylideneamino]-N,N-dimethylacetamide
CID 111861665
2-[[butylamino-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111350043
1-ethyl-2,3-bis(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350617
N-benzyl-N-ethyl-2-[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]acetamide
CID 111904893
N-benzyl-2-[[(cyclohexylamino)-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide
CID 110957199
1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349083
1-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111350790
N-benzyl-N-ethyl-2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide
CID 111257767
2-[2-(benzylsulfamoyl)ethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-ethyl-2-[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N-benzyl-N-ethyl-2-[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide (CID 111349051) is N-benzyl-N-ethyl-2-[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N-benzyl-N-ethyl-2-[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N-benzyl-N-ethyl-2-[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide is CCN/C(=N\CC(=O)N(CC)Cc1ccccc1)NCCc1cccs1.I.
What is the InChIKey of N-benzyl-N-ethyl-2-[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is DWIBSUVMHPKFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4OS.HI/c1-3-21-20(22-13-12-18-11-8-14-26-18)23-15-19(25)24(4-2)16-17-9-6-5-7-10-17;/h5-11,14H,3-4,12-13,15-16H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of N-benzyl-N-ethyl-2-[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide?
N-benzyl-N-ethyl-2-[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 500.45 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-ethyl-2-[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111349051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).