ethyl 4-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzoate;hydroiodide

C19H30IN3O3 — CID 109383415

IUPACethyl 4-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzoate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)OCC)cc1)N(C)CC1CCOC1.I
InChIInChI=1S/C19H29N3O3.HI/c1-4-20-19(22(3)13-16-10-11-24-14-16)21-12-15-6-8-17(9-7-15)18(23)25-5-2;/h6-9,16H,4-5,10-14H2,1-3H3,(H,20,21);1H
InChIKeyFKPKWQSADKUTEJ-UHFFFAOYSA-N
MW475.37 g/mol
LogP2.92
Rot. Bonds7

About ethyl 4-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzoate;hydroiodide

ethyl 4-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzoate;hydroiodide (PubChem CID 109383415) has the molecular formula C19H30IN3O3 and a molecular weight of 475.37 g/mol. Its IUPAC name is ethyl 4-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzoate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzoate;hydroiodide
PubChem CID109383415
Molecular FormulaC19H30IN3O3
Molecular Weight475.37 g/mol
Exact Mass475.13
IUPAC Nameethyl 4-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzoate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)OCC)cc1)N(C)CC1CCOC1.I
InChIInChI=1S/C19H29N3O3.HI/c1-4-20-19(22(3)13-16-10-11-24-14-16)21-12-15-6-8-17(9-7-15)18(23)25-5-2;/h6-9,16H,4-5,10-14H2,1-3H3,(H,20,21);1H
InChIKeyFKPKWQSADKUTEJ-UHFFFAOYSA-N
XLogP2.92
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.37
LogP ≤ 52.92
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzoate;hydroiodide?
The IUPAC name of ethyl 4-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzoate;hydroiodide (CID 109383415) is ethyl 4-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzoate;hydroiodide.
What is the SMILES notation for ethyl 4-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzoate;hydroiodide?
The canonical SMILES for ethyl 4-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzoate;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)OCC)cc1)N(C)CC1CCOC1.I.
What is the InChIKey of ethyl 4-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzoate;hydroiodide?
The InChIKey is FKPKWQSADKUTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3.HI/c1-4-20-19(22(3)13-16-10-11-24-14-16)21-12-15-6-8-17(9-7-15)18(23)25-5-2;/h6-9,16H,4-5,10-14H2,1-3H3,(H,20,21);1H.
What are the key properties of ethyl 4-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzoate;hydroiodide?
ethyl 4-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzoate;hydroiodide has a molecular weight of 475.37 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzoate;hydroiodide is sourced from PubChem (CID 109383415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).