methyl 4-[2-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]benzoate;hydroiodide

C19H30IN3O2 — CID 111143831

IUPACmethyl 4-[2-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]benzoate;hydroiodide
SMILESCCN/C(=N\CCc1ccc(C(=O)OC)cc1)N1CCCC(C)C1.I
InChIInChI=1S/C19H29N3O2.HI/c1-4-20-19(22-13-5-6-15(2)14-22)21-12-11-16-7-9-17(10-8-16)18(23)24-3;/h7-10,15H,4-6,11-14H2,1-3H3,(H,20,21);1H
InChIKeyNESMTWZWFRHJTC-UHFFFAOYSA-N
MW459.37 g/mol
LogP3.33
Rot. Bonds5

About methyl 4-[2-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]benzoate;hydroiodide

methyl 4-[2-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]benzoate;hydroiodide (PubChem CID 111143831) has the molecular formula C19H30IN3O2 and a molecular weight of 459.37 g/mol. Its IUPAC name is methyl 4-[2-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]benzoate;hydroiodide.

Molecular Properties

Compound Namemethyl 4-[2-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]benzoate;hydroiodide
PubChem CID111143831
Molecular FormulaC19H30IN3O2
Molecular Weight459.37 g/mol
Exact Mass459.14
IUPAC Namemethyl 4-[2-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]benzoate;hydroiodide
SMILESCCN/C(=N\CCc1ccc(C(=O)OC)cc1)N1CCCC(C)C1.I
InChIInChI=1S/C19H29N3O2.HI/c1-4-20-19(22-13-5-6-15(2)14-22)21-12-11-16-7-9-17(10-8-16)18(23)24-3;/h7-10,15H,4-6,11-14H2,1-3H3,(H,20,21);1H
InChIKeyNESMTWZWFRHJTC-UHFFFAOYSA-N
XLogP3.33
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.37
LogP ≤ 53.33
H-Bond Donors ≤ 51
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-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111146075
N-ethyl-N'-[2-(3-methoxyphenyl)ethyl]-3-methylpiperidine-1-carboximidamide
CID 111143808
4-[[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111144783
methyl 5-[[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111145941
N-[2-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
CID 111144923
N'-[2-(2,6-difluorophenyl)ethyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111145705
N-ethyl-N'-(3-methoxypropyl)-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144639
N-ethyl-N'-[(4-fluorophenyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144647
N-[4-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 110955547
N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111143913
N-[4-[2-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide
CID 111154696
N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111143751

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]benzoate;hydroiodide?
The IUPAC name of methyl 4-[2-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]benzoate;hydroiodide (CID 111143831) is methyl 4-[2-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]benzoate;hydroiodide.
What is the SMILES notation for methyl 4-[2-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]benzoate;hydroiodide?
The canonical SMILES for methyl 4-[2-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]benzoate;hydroiodide is CCN/C(=N\CCc1ccc(C(=O)OC)cc1)N1CCCC(C)C1.I.
What is the InChIKey of methyl 4-[2-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]benzoate;hydroiodide?
The InChIKey is NESMTWZWFRHJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2.HI/c1-4-20-19(22-13-5-6-15(2)14-22)21-12-11-16-7-9-17(10-8-16)18(23)24-3;/h7-10,15H,4-6,11-14H2,1-3H3,(H,20,21);1H.
What are the key properties of methyl 4-[2-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]benzoate;hydroiodide?
methyl 4-[2-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]benzoate;hydroiodide has a molecular weight of 459.37 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]benzoate;hydroiodide is sourced from PubChem (CID 111143831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).