methyl 7-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide

C18H32IN3O2S — CID 111703799

IUPACmethyl 7-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide
SMILESCCN/C(=N\CC(C)c1ccsc1)NCCCCCCC(=O)OC.I
InChIInChI=1S/C18H31N3O2S.HI/c1-4-19-18(21-13-15(2)16-10-12-24-14-16)20-11-8-6-5-7-9-17(22)23-3;/h10,12,14-15H,4-9,11,13H2,1-3H3,(H2,19,20,21);1H
InChIKeyUJHYJBNJICUHDW-UHFFFAOYSA-N
MW481.44 g/mol
LogP4.15
Rot. Bonds11

About methyl 7-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide

methyl 7-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide (PubChem CID 111703799) has the molecular formula C18H32IN3O2S and a molecular weight of 481.44 g/mol. Its IUPAC name is methyl 7-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 7-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide
PubChem CID111703799
Molecular FormulaC18H32IN3O2S
Molecular Weight481.44 g/mol
Exact Mass481.13
IUPAC Namemethyl 7-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide
SMILESCCN/C(=N\CC(C)c1ccsc1)NCCCCCCC(=O)OC.I
InChIInChI=1S/C18H31N3O2S.HI/c1-4-19-18(21-13-15(2)16-10-12-24-14-16)20-11-8-6-5-7-9-17(22)23-3;/h10,12,14-15H,4-9,11,13H2,1-3H3,(H2,19,20,21);1H
InChIKeyUJHYJBNJICUHDW-UHFFFAOYSA-N
XLogP4.15
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.44
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

methyl 6-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]hexanoate
CID 111704364
1-ethyl-3-(5-methoxypentyl)-2-(2-thiophen-3-ylpropyl)guanidine
CID 111703279
propan-2-yl 3-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]propanoate
CID 111704086
1-[7-(dimethylamino)heptyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine
CID 111704643
methyl 7-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111703909
methyl 6-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]hexanoate;hydroiodide
CID 111938946
1-[3-(diethylamino)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704375
methyl 5-[[N-ethyl-N'-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]pentanoate
CID 111659967
1-[2-(diethylamino)ethyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703565
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine
CID 111703207
N-[4-[2-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111704133
methyl 6-[[N-ethyl-N'-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 109493588

Frequently Asked Questions

What is the IUPAC name of methyl 7-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide?
The IUPAC name of methyl 7-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide (CID 111703799) is methyl 7-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide.
What is the SMILES notation for methyl 7-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide?
The canonical SMILES for methyl 7-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide is CCN/C(=N\CC(C)c1ccsc1)NCCCCCCC(=O)OC.I.
What is the InChIKey of methyl 7-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide?
The InChIKey is UJHYJBNJICUHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2S.HI/c1-4-19-18(21-13-15(2)16-10-12-24-14-16)20-11-8-6-5-7-9-17(22)23-3;/h10,12,14-15H,4-9,11,13H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of methyl 7-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide?
methyl 7-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide has a molecular weight of 481.44 g/mol, XLogP of 4.15, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide is sourced from PubChem (CID 111703799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).