N-ethyl-2-[3-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide

C19H27IN4O2S — CID 111939556

IUPACN-ethyl-2-[3-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESCCNC(=O)COc1cccc(CN/C(=N/Cc2ccsc2)NCC)c1.I
InChIInChI=1S/C19H26N4O2S.HI/c1-3-20-18(24)13-25-17-7-5-6-15(10-17)11-22-19(21-4-2)23-12-16-8-9-26-14-16;/h5-10,14H,3-4,11-13H2,1-2H3,(H,20,24)(H2,21,22,23);1H
InChIKeyXVFPRQYSBNKBTK-UHFFFAOYSA-N
MW502.42 g/mol
LogP3.14
Rot. Bonds9

About N-ethyl-2-[3-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide

N-ethyl-2-[3-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (PubChem CID 111939556) has the molecular formula C19H27IN4O2S and a molecular weight of 502.42 g/mol. Its IUPAC name is N-ethyl-2-[3-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-2-[3-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
PubChem CID111939556
Molecular FormulaC19H27IN4O2S
Molecular Weight502.42 g/mol
Exact Mass502.09
IUPAC NameN-ethyl-2-[3-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESCCNC(=O)COc1cccc(CN/C(=N/Cc2ccsc2)NCC)c1.I
InChIInChI=1S/C19H26N4O2S.HI/c1-3-20-18(24)13-25-17-7-5-6-15(10-17)11-22-19(21-4-2)23-12-16-8-9-26-14-16;/h5-10,14H,3-4,11-13H2,1-2H3,(H,20,24)(H2,21,22,23);1H
InChIKeyXVFPRQYSBNKBTK-UHFFFAOYSA-N
XLogP3.14
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.42
LogP ≤ 53.14
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'}

Analyze N-ethyl-2-[3-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyclopropyl-2-[3-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111939536
1-[(3-ethoxyphenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939352
1-ethyl-3-[(3-propoxyphenyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939502
N-ethyl-2-[3-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111876927
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111941260
N-ethyl-2-[3-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111267273
1-ethyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939486
1-[[3-(diethylaminomethyl)phenyl]methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939274
N-tert-butyl-3-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111941422
N-ethyl-2-[3-[[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111611781
1-ethyl-2-(thiophen-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267309
N-ethyl-2-[3-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]phenoxy]acetamide
CID 111603817

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[3-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The IUPAC name of N-ethyl-2-[3-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (CID 111939556) is N-ethyl-2-[3-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.
What is the SMILES notation for N-ethyl-2-[3-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The canonical SMILES for N-ethyl-2-[3-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide is CCNC(=O)COc1cccc(CN/C(=N/Cc2ccsc2)NCC)c1.I.
What is the InChIKey of N-ethyl-2-[3-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The InChIKey is XVFPRQYSBNKBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S.HI/c1-3-20-18(24)13-25-17-7-5-6-15(10-17)11-22-19(21-4-2)23-12-16-8-9-26-14-16;/h5-10,14H,3-4,11-13H2,1-2H3,(H,20,24)(H2,21,22,23);1H.
What are the key properties of N-ethyl-2-[3-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
N-ethyl-2-[3-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide has a molecular weight of 502.42 g/mol, XLogP of 3.14, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[3-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111939556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).