methyl 6-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide

C20H35IN4O2 — CID 111390152

IUPACmethyl 6-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
SMILESCCN(CCCN/C(=N/C)NCCCCCC(=O)OC)c1ccccc1.I
InChIInChI=1S/C20H34N4O2.HI/c1-4-24(18-12-7-5-8-13-18)17-11-16-23-20(21-2)22-15-10-6-9-14-19(25)26-3;/h5,7-8,12-13H,4,6,9-11,14-17H2,1-3H3,(H2,21,22,23);1H
InChIKeyVLQITRYHOLLBBC-UHFFFAOYSA-N
MW490.43 g/mol
LogP3.42
Rot. Bonds12

About methyl 6-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide

methyl 6-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide (PubChem CID 111390152) has the molecular formula C20H35IN4O2 and a molecular weight of 490.43 g/mol. Its IUPAC name is methyl 6-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 6-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
PubChem CID111390152
Molecular FormulaC20H35IN4O2
Molecular Weight490.43 g/mol
Exact Mass490.18
IUPAC Namemethyl 6-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
SMILESCCN(CCCN/C(=N/C)NCCCCCC(=O)OC)c1ccccc1.I
InChIInChI=1S/C20H34N4O2.HI/c1-4-24(18-12-7-5-8-13-18)17-11-16-23-20(21-2)22-15-10-6-9-14-19(25)26-3;/h5,7-8,12-13H,4,6,9-11,14-17H2,1-3H3,(H2,21,22,23);1H
InChIKeyVLQITRYHOLLBBC-UHFFFAOYSA-N
XLogP3.42
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.43
LogP ≤ 53.42
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'}

Analyze methyl 6-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]hexanoate;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

methyl 6-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111330959
1-[3-(N-ethylanilino)propyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110942288
1-ethyl-3-[3-(N-ethylanilino)propyl]-2-methylguanidine
CID 111390105
N-[2-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111390290
3-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide
CID 111390255
1-[3-(N-ethylanilino)propyl]-2,3-dimethylguanidine;hydroiodide
CID 110919333
1-[3-(N-ethylanilino)propyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111390055
1-[3-(N-ethylanilino)propyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111390136
methyl 3-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate
CID 111390285
methyl 7-[(N-benzyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide
CID 110954611
1-[3-(N-ethylanilino)propyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111389852
1-[3-(N-ethylanilino)propyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111389929

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide?
The IUPAC name of methyl 6-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide (CID 111390152) is methyl 6-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide.
What is the SMILES notation for methyl 6-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide?
The canonical SMILES for methyl 6-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide is CCN(CCCN/C(=N/C)NCCCCCC(=O)OC)c1ccccc1.I.
What is the InChIKey of methyl 6-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide?
The InChIKey is VLQITRYHOLLBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2.HI/c1-4-24(18-12-7-5-8-13-18)17-11-16-23-20(21-2)22-15-10-6-9-14-19(25)26-3;/h5,7-8,12-13H,4,6,9-11,14-17H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of methyl 6-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide?
methyl 6-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide has a molecular weight of 490.43 g/mol, XLogP of 3.42, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide is sourced from PubChem (CID 111390152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).