methyl 5-[[[amino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydrobromide

C14H22BrN3O4 — CID 51127634

IUPACmethyl 5-[[[amino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydrobromide
SMILESBr.COC(=O)c1cc(C/N=C(\N)NCC2CCCO2)oc1C
InChIInChI=1S/C14H21N3O4.BrH/c1-9-12(13(18)19-2)6-11(21-9)8-17-14(15)16-7-10-4-3-5-20-10;/h6,10H,3-5,7-8H2,1-2H3,(H3,15,16,17);1H
InChIKeyFKCPLPMSJLYZBR-UHFFFAOYSA-N
MW376.25 g/mol
LogP1.54
Rot. Bonds5

About methyl 5-[[[amino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydrobromide

methyl 5-[[[amino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydrobromide (PubChem CID 51127634) has the molecular formula C14H22BrN3O4 and a molecular weight of 376.25 g/mol. Its IUPAC name is methyl 5-[[[amino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydrobromide.

Molecular Properties

Compound Namemethyl 5-[[[amino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydrobromide
PubChem CID51127634
Molecular FormulaC14H22BrN3O4
Molecular Weight376.25 g/mol
Exact Mass375.08
IUPAC Namemethyl 5-[[[amino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydrobromide
SMILESBr.COC(=O)c1cc(C/N=C(\N)NCC2CCCO2)oc1C
InChIInChI=1S/C14H21N3O4.BrH/c1-9-12(13(18)19-2)6-11(21-9)8-17-14(15)16-7-10-4-3-5-20-10;/h6,10H,3-5,7-8H2,1-2H3,(H3,15,16,17);1H
InChIKeyFKCPLPMSJLYZBR-UHFFFAOYSA-N
XLogP1.54
TPSA99.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 51.54
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'}

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Related Compounds

2-[(4-methylphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]guanidine
CID 95292400
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2,5-dimethylfuran-3-carboxylate
CID 2380061
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 110918021
2-[(4-methyl-3-methylsulfonylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine
CID 122082138
2-[(2-methyl-4-sulfamoylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 120581676
2-[(4-chloro-2-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine
CID 111109013
2-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 120913497
methyl 5-[[[ethylamino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate
CID 111261073
2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-(oxolan-2-ylmethyl)guanidine
CID 111799806
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 110916714
dimethyl 5-(oxolan-2-ylmethylcarbamoylamino)benzene-1,3-dicarboxylate
CID 3788789
2-[[amino-(oxolan-2-ylmethylamino)methylidene]amino]-N-propylacetamide;hydroiodide
CID 110913403

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[amino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydrobromide?
The IUPAC name of methyl 5-[[[amino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydrobromide (CID 51127634) is methyl 5-[[[amino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydrobromide.
What is the SMILES notation for methyl 5-[[[amino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydrobromide?
The canonical SMILES for methyl 5-[[[amino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydrobromide is Br.COC(=O)c1cc(C/N=C(\N)NCC2CCCO2)oc1C.
What is the InChIKey of methyl 5-[[[amino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydrobromide?
The InChIKey is FKCPLPMSJLYZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4.BrH/c1-9-12(13(18)19-2)6-11(21-9)8-17-14(15)16-7-10-4-3-5-20-10;/h6,10H,3-5,7-8H2,1-2H3,(H3,15,16,17);1H.
What are the key properties of methyl 5-[[[amino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydrobromide?
methyl 5-[[[amino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydrobromide has a molecular weight of 376.25 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[amino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydrobromide is sourced from PubChem (CID 51127634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).