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

C20H34IN3O4 — CID 111575254

IUPACmethyl 5-[[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1cc(C(=O)OC)c(C)o1)NCCOC1CCCCCC1.I
InChIInChI=1S/C20H33N3O4.HI/c1-4-21-20(22-11-12-26-16-9-7-5-6-8-10-16)23-14-17-13-18(15(2)27-17)19(24)25-3;/h13,16H,4-12,14H2,1-3H3,(H2,21,22,23);1H
InChIKeyDCQQJVWFEQTHOA-UHFFFAOYSA-N
MW507.41 g/mol
LogP3.79
Rot. Bonds8

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

methyl 5-[[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide (PubChem CID 111575254) has the molecular formula C20H34IN3O4 and a molecular weight of 507.41 g/mol. Its IUPAC name is methyl 5-[[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 5-[[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
PubChem CID111575254
Molecular FormulaC20H34IN3O4
Molecular Weight507.41 g/mol
Exact Mass507.16
IUPAC Namemethyl 5-[[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1cc(C(=O)OC)c(C)o1)NCCOC1CCCCCC1.I
InChIInChI=1S/C20H33N3O4.HI/c1-4-21-20(22-11-12-26-16-9-7-5-6-8-10-16)23-14-17-13-18(15(2)27-17)19(24)25-3;/h13,16H,4-12,14H2,1-3H3,(H2,21,22,23);1H
InChIKeyDCQQJVWFEQTHOA-UHFFFAOYSA-N
XLogP3.79
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.41
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-[[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111391094
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-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 109477371
methyl 5-[[[ethylamino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate
CID 111261073
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-[(1-ethylcyclobutyl)methylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 109469785
methyl 5-[[[ethylamino-(3-phenylpropylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate
CID 111198890
methyl 5-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate
CID 111002445
methyl 5-[[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 109448592
methyl 5-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111191991

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?
The IUPAC name of methyl 5-[[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide (CID 111575254) is methyl 5-[[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide.
What is the SMILES notation for methyl 5-[[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?
The canonical SMILES for methyl 5-[[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide is CCN/C(=N\Cc1cc(C(=O)OC)c(C)o1)NCCOC1CCCCCC1.I.
What is the InChIKey of methyl 5-[[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?
The InChIKey is DCQQJVWFEQTHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O4.HI/c1-4-21-20(22-11-12-26-16-9-7-5-6-8-10-16)23-14-17-13-18(15(2)27-17)19(24)25-3;/h13,16H,4-12,14H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of methyl 5-[[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?
methyl 5-[[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide has a molecular weight of 507.41 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide is sourced from PubChem (CID 111575254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).