methyl 5-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide

C20H34IN3O4 — CID 109477371

IUPACmethyl 5-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1cc(C(=O)OC)c(C)o1)NCC1(CCO)CCCCC1.I
InChIInChI=1S/C20H33N3O4.HI/c1-4-21-19(23-14-20(10-11-24)8-6-5-7-9-20)22-13-16-12-17(15(2)27-16)18(25)26-3;/h12,24H,4-11,13-14H2,1-3H3,(H2,21,22,23);1H
InChIKeyQWHNNBCNUWETFD-UHFFFAOYSA-N
MW507.41 g/mol
LogP3.38
Rot. Bonds8

About methyl 5-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide

methyl 5-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide (PubChem CID 109477371) has the molecular formula C20H34IN3O4 and a molecular weight of 507.41 g/mol. Its IUPAC name is methyl 5-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 5-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
PubChem CID109477371
Molecular FormulaC20H34IN3O4
Molecular Weight507.41 g/mol
Exact Mass507.16
IUPAC Namemethyl 5-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1cc(C(=O)OC)c(C)o1)NCC1(CCO)CCCCC1.I
InChIInChI=1S/C20H33N3O4.HI/c1-4-21-19(23-14-20(10-11-24)8-6-5-7-9-20)22-13-16-12-17(15(2)27-16)18(25)26-3;/h12,24H,4-11,13-14H2,1-3H3,(H2,21,22,23);1H
InChIKeyQWHNNBCNUWETFD-UHFFFAOYSA-N
XLogP3.38
TPSA96.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.41
LogP ≤ 53.38
H-Bond Donors ≤ 53
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-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide with MolForge

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Related Compounds

methyl 5-[[[ethylamino-[(1-ethylcyclobutyl)methylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 109469785
methyl 5-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 109477962
methyl 5-[[[ethylamino-[(1-phenylcyclopropyl)methylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate
CID 111856510
methyl 5-[[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111575254
methyl 5-[[[ethylamino-[(2-methoxy-2-methylpropyl)amino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate
CID 111605281
methyl 5-[[[ethylamino-(2-ethylbutylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111890954
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
methyl 5-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate
CID 111002445
methyl 5-[[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111391094
methyl 5-[[[ethylamino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate
CID 111261073
1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 109476609

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?
The IUPAC name of methyl 5-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide (CID 109477371) is methyl 5-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide.
What is the SMILES notation for methyl 5-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?
The canonical SMILES for methyl 5-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide is CCN/C(=N\Cc1cc(C(=O)OC)c(C)o1)NCC1(CCO)CCCCC1.I.
What is the InChIKey of methyl 5-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?
The InChIKey is QWHNNBCNUWETFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O4.HI/c1-4-21-19(23-14-20(10-11-24)8-6-5-7-9-20)22-13-16-12-17(15(2)27-16)18(25)26-3;/h12,24H,4-11,13-14H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of methyl 5-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?
methyl 5-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide has a molecular weight of 507.41 g/mol, XLogP of 3.38, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide is sourced from PubChem (CID 109477371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).