methyl 5-[[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide

C22H36IN3O5 — CID 109448592

IUPACmethyl 5-[[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1cc(C(=O)OC)c(C)o1)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C22H35N3O5.HI/c1-4-23-22(24-14-19-13-20(16(2)30-19)21(26)27-3)25-10-8-17(9-11-25)29-15-18-7-5-6-12-28-18;/h13,17-18H,4-12,14-15H2,1-3H3,(H,23,24);1H
InChIKeyZDDPNSNNIDDBCQ-UHFFFAOYSA-N
MW549.45 g/mol
LogP3.51
Rot. Bonds7

About methyl 5-[[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide

methyl 5-[[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide (PubChem CID 109448592) has the molecular formula C22H36IN3O5 and a molecular weight of 549.45 g/mol. Its IUPAC name is methyl 5-[[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 5-[[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
PubChem CID109448592
Molecular FormulaC22H36IN3O5
Molecular Weight549.45 g/mol
Exact Mass549.17
IUPAC Namemethyl 5-[[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1cc(C(=O)OC)c(C)o1)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C22H35N3O5.HI/c1-4-23-22(24-14-19-13-20(16(2)30-19)21(26)27-3)25-10-8-17(9-11-25)29-15-18-7-5-6-12-28-18;/h13,17-18H,4-12,14-15H2,1-3H3,(H,23,24);1H
InChIKeyZDDPNSNNIDDBCQ-UHFFFAOYSA-N
XLogP3.51
TPSA85.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.45
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide with MolForge

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Related Compounds

N-ethyl-N'-(furan-2-ylmethyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109449548
N-ethyl-N'-[(4-methylphenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109450326
N-ethyl-2-[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]acetamide;hydroiodide
CID 109447610
N-ethyl-N'-[(2-methylphenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109449500
N-ethyl-N'-[[3-(methoxymethyl)phenyl]methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109450364
methyl 5-[[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111728372
N'-[[4-(dimethylamino)-2-methylphenyl]methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109450266
N-ethyl-N'-(2-ethyl-2-hydroxybutyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447112
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448666
N'-[(4-bromophenyl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109446959
N'-[(4-chlorophenyl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109449959
N-ethyl-4-(oxan-2-ylmethoxy)-N'-(thiophen-2-ylmethyl)piperidine-1-carboximidamide
CID 109448637

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?
The IUPAC name of methyl 5-[[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide (CID 109448592) is methyl 5-[[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide.
What is the SMILES notation for methyl 5-[[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?
The canonical SMILES for methyl 5-[[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide is CCN/C(=N\Cc1cc(C(=O)OC)c(C)o1)N1CCC(OCC2CCCCO2)CC1.I.
What is the InChIKey of methyl 5-[[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?
The InChIKey is ZDDPNSNNIDDBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O5.HI/c1-4-23-22(24-14-19-13-20(16(2)30-19)21(26)27-3)25-10-8-17(9-11-25)29-15-18-7-5-6-12-28-18;/h13,17-18H,4-12,14-15H2,1-3H3,(H,23,24);1H.
What are the key properties of methyl 5-[[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?
methyl 5-[[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide has a molecular weight of 549.45 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide is sourced from PubChem (CID 109448592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).