N-[4-[2-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide

C20H29IN4OS — CID 111704133

IUPACN-[4-[2-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
SMILESCCN/C(=N\CC(C)c1ccsc1)NCCc1ccc(NC(C)=O)cc1.I
InChIInChI=1S/C20H28N4OS.HI/c1-4-21-20(23-13-15(2)18-10-12-26-14-18)22-11-9-17-5-7-19(8-6-17)24-16(3)25;/h5-8,10,12,14-15H,4,9,11,13H2,1-3H3,(H,24,25)(H2,21,22,23);1H
InChIKeyNHKXFGBYCMKQCJ-UHFFFAOYSA-N
MW500.45 g/mol
LogP4.23
Rot. Bonds8

About N-[4-[2-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide

N-[4-[2-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide (PubChem CID 111704133) has the molecular formula C20H29IN4OS and a molecular weight of 500.45 g/mol. Its IUPAC name is N-[4-[2-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[4-[2-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
PubChem CID111704133
Molecular FormulaC20H29IN4OS
Molecular Weight500.45 g/mol
Exact Mass500.11
IUPAC NameN-[4-[2-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
SMILESCCN/C(=N\CC(C)c1ccsc1)NCCc1ccc(NC(C)=O)cc1.I
InChIInChI=1S/C20H28N4OS.HI/c1-4-21-20(23-13-15(2)18-10-12-26-14-18)22-11-9-17-5-7-19(8-6-17)24-16(3)25;/h5-8,10,12,14-15H,4,9,11,13H2,1-3H3,(H,24,25)(H2,21,22,23);1H
InChIKeyNHKXFGBYCMKQCJ-UHFFFAOYSA-N
XLogP4.23
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.45
LogP ≤ 54.23
H-Bond Donors ≤ 53
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-[4-[2-[(N-ethyl-N'-propylcarbamimidoyl)amino]ethyl]phenyl]acetamide;hydroiodide
CID 111227674
methyl 7-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111703799
1-[2-(diethylamino)ethyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703565
N-[4-[2-[[ethylamino-(2-phenylethylamino)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111136364
propan-2-yl 3-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]propanoate
CID 111704086
N-[4-[2-[[N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111248291
methyl 6-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]hexanoate
CID 111704364
N-[4-[2-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111692085
1-[3-(diethylamino)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704375
N-[4-[2-[[N-ethyl-N'-(5-methylhexyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111580133
2-chloro-N-[2-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]benzamide
CID 111704062
2-[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111704629

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?
The IUPAC name of N-[4-[2-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide (CID 111704133) is N-[4-[2-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide.
What is the SMILES notation for N-[4-[2-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?
The canonical SMILES for N-[4-[2-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide is CCN/C(=N\CC(C)c1ccsc1)NCCc1ccc(NC(C)=O)cc1.I.
What is the InChIKey of N-[4-[2-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?
The InChIKey is NHKXFGBYCMKQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4OS.HI/c1-4-21-20(23-13-15(2)18-10-12-26-14-18)22-11-9-17-5-7-19(8-6-17)24-16(3)25;/h5-8,10,12,14-15H,4,9,11,13H2,1-3H3,(H,24,25)(H2,21,22,23);1H.
What are the key properties of N-[4-[2-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?
N-[4-[2-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide has a molecular weight of 500.45 g/mol, XLogP of 4.23, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 111704133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).