methyl 5-[[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide

C19H30IN3O3 — CID 111145941

IUPACmethyl 5-[[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(C(=O)OC)c1)N1CCCC(C)C1.I
InChIInChI=1S/C19H29N3O3.HI/c1-5-20-19(22-10-6-7-14(2)13-22)21-12-15-8-9-17(24-3)16(11-15)18(23)25-4;/h8-9,11,14H,5-7,10,12-13H2,1-4H3,(H,20,21);1H
InChIKeyAUMGQXIVXHBBID-UHFFFAOYSA-N
MW475.37 g/mol
LogP3.30
Rot. Bonds5

About methyl 5-[[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide

methyl 5-[[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide (PubChem CID 111145941) has the molecular formula C19H30IN3O3 and a molecular weight of 475.37 g/mol. Its IUPAC name is methyl 5-[[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide.

Molecular Properties

Compound Namemethyl 5-[[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
PubChem CID111145941
Molecular FormulaC19H30IN3O3
Molecular Weight475.37 g/mol
Exact Mass475.13
IUPAC Namemethyl 5-[[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(C(=O)OC)c1)N1CCCC(C)C1.I
InChIInChI=1S/C19H29N3O3.HI/c1-5-20-19(22-10-6-7-14(2)13-22)21-12-15-8-9-17(24-3)16(11-15)18(23)25-4;/h8-9,11,14H,5-7,10,12-13H2,1-4H3,(H,20,21);1H
InChIKeyAUMGQXIVXHBBID-UHFFFAOYSA-N
XLogP3.30
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.37
LogP ≤ 53.30
H-Bond Donors ≤ 51
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'}

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Related Compounds

methyl 5-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]-2-methoxybenzoate
CID 110955830
N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111143913
methyl 2-methoxy-5-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]benzoate
CID 111145940
methyl 5-[[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 109489588
N-ethyl-N'-[[3-(methoxymethyl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide
CID 111143828
methyl 4-[2-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]benzoate;hydroiodide
CID 111143831
ethyl 1-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993118
N-ethyl-N'-[(4-fluorophenyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144647
4-[[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111144783
N'-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-methylpiperidine-1-carboximidamide
CID 111211849
N-ethyl-3-[[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]benzamide
CID 111143934
N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 111211038

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide?
The IUPAC name of methyl 5-[[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide (CID 111145941) is methyl 5-[[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide.
What is the SMILES notation for methyl 5-[[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide?
The canonical SMILES for methyl 5-[[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(C(=O)OC)c1)N1CCCC(C)C1.I.
What is the InChIKey of methyl 5-[[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide?
The InChIKey is AUMGQXIVXHBBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3.HI/c1-5-20-19(22-10-6-7-14(2)13-22)21-12-15-8-9-17(24-3)16(11-15)18(23)25-4;/h8-9,11,14H,5-7,10,12-13H2,1-4H3,(H,20,21);1H.
What are the key properties of methyl 5-[[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide?
methyl 5-[[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide has a molecular weight of 475.37 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide is sourced from PubChem (CID 111145941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).