methyl 5-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide

C18H25IN4O3 — CID 111191991

IUPACmethyl 5-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1cc(C(=O)OC)c(C)o1)NCCc1ccccn1.I
InChIInChI=1S/C18H24N4O3.HI/c1-4-19-18(21-10-8-14-7-5-6-9-20-14)22-12-15-11-16(13(2)25-15)17(23)24-3;/h5-7,9,11H,4,8,10,12H2,1-3H3,(H2,19,21,22);1H
InChIKeyCIFKUWSWAZEIRI-UHFFFAOYSA-N
MW472.33 g/mol
LogP2.69
Rot. Bonds7

About methyl 5-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide

methyl 5-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide (PubChem CID 111191991) has the molecular formula C18H25IN4O3 and a molecular weight of 472.33 g/mol. Its IUPAC name is methyl 5-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 5-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
PubChem CID111191991
Molecular FormulaC18H25IN4O3
Molecular Weight472.33 g/mol
Exact Mass472.10
IUPAC Namemethyl 5-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1cc(C(=O)OC)c(C)o1)NCCc1ccccn1.I
InChIInChI=1S/C18H24N4O3.HI/c1-4-19-18(21-10-8-14-7-5-6-9-20-14)22-12-15-11-16(13(2)25-15)17(23)24-3;/h5-7,9,11H,4,8,10,12H2,1-3H3,(H2,19,21,22);1H
InChIKeyCIFKUWSWAZEIRI-UHFFFAOYSA-N
XLogP2.69
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.33
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze methyl 5-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide with MolForge

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Related Compounds

methyl 5-[[[ethylamino-(3-phenylpropylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate
CID 111198890
methyl 5-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111129670
methyl 5-[[[ethylamino-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111884264
1-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191505
methyl 5-[[[ethylamino-(2-ethylbutylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111890954
1-ethyl-2-[(2-ethylphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111636107
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194293
methyl 5-[[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111575254
methyl 5-[[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111391094
methyl 5-[[[ethylamino-[(1-phenylcyclopropyl)methylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate
CID 111856510
methyl 5-[[[ethylamino-[2-(2-methoxyphenoxy)propylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111682953
methyl 5-[[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111640671

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?
The IUPAC name of methyl 5-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide (CID 111191991) is methyl 5-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide.
What is the SMILES notation for methyl 5-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?
The canonical SMILES for methyl 5-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide is CCN/C(=N\Cc1cc(C(=O)OC)c(C)o1)NCCc1ccccn1.I.
What is the InChIKey of methyl 5-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?
The InChIKey is CIFKUWSWAZEIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3.HI/c1-4-19-18(21-10-8-14-7-5-6-9-20-14)22-12-15-11-16(13(2)25-15)17(23)24-3;/h5-7,9,11H,4,8,10,12H2,1-3H3,(H2,19,21,22);1H.
What are the key properties of methyl 5-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?
methyl 5-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide has a molecular weight of 472.33 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide is sourced from PubChem (CID 111191991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).