ethyl 5-[[[amino-(2-methylpropylamino)methylidene]amino]methyl]furan-2-carboxylate

C13H21N3O3 — CID 111859603

IUPACethyl 5-[[[amino-(2-methylpropylamino)methylidene]amino]methyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(C/N=C(\N)NCC(C)C)o1
InChIInChI=1S/C13H21N3O3/c1-4-18-12(17)11-6-5-10(19-11)8-16-13(14)15-7-9(2)3/h5-6,9H,4,7-8H2,1-3H3,(H3,14,15,16)
InChIKeyZUNKOHHDMRIBLN-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.52
Rot. Bonds6

About ethyl 5-[[[amino-(2-methylpropylamino)methylidene]amino]methyl]furan-2-carboxylate

ethyl 5-[[[amino-(2-methylpropylamino)methylidene]amino]methyl]furan-2-carboxylate (PubChem CID 111859603) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is ethyl 5-[[[amino-(2-methylpropylamino)methylidene]amino]methyl]furan-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[[amino-(2-methylpropylamino)methylidene]amino]methyl]furan-2-carboxylate
PubChem CID111859603
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Nameethyl 5-[[[amino-(2-methylpropylamino)methylidene]amino]methyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(C/N=C(\N)NCC(C)C)o1
InChIInChI=1S/C13H21N3O3/c1-4-18-12(17)11-6-5-10(19-11)8-16-13(14)15-7-9(2)3/h5-6,9H,4,7-8H2,1-3H3,(H3,14,15,16)
InChIKeyZUNKOHHDMRIBLN-UHFFFAOYSA-N
XLogP1.52
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

ethyl 5-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]furan-2-carboxylate
CID 111859531
ethyl 5-[[[amino(morpholin-4-yl)methylidene]amino]methyl]furan-2-carboxylate
CID 111859583
ethyl 5-[(2-methylpropanoylamino)methyl]furan-2-carboxylate
CID 71976282
5-[[[amino-(propan-2-ylamino)methylidene]amino]methyl]furan-2-carboxamide
CID 119151879
5-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]furan-2-carboxamide;hydroiodide
CID 111601335
2-[(4-ethoxy-3-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine
CID 111804379
2-[(4-fluoro-3-methylphenyl)methyl]-1-(2-methylpropyl)guanidine
CID 111038501
2-[(4-methoxy-3-methylphenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111095709
1-(2-methylpropyl)-2-[(4-propan-2-ylphenyl)methyl]guanidine
CID 62362032
ethyl 5-(2-ethoxy-2-oxoacetyl)furan-2-carboxylate
CID 146010161
2-[[4-(2-methoxyethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111061293
N-[4-[[[amino-(2-methylpropylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111040435

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[[amino-(2-methylpropylamino)methylidene]amino]methyl]furan-2-carboxylate?
The IUPAC name of ethyl 5-[[[amino-(2-methylpropylamino)methylidene]amino]methyl]furan-2-carboxylate (CID 111859603) is ethyl 5-[[[amino-(2-methylpropylamino)methylidene]amino]methyl]furan-2-carboxylate.
What is the SMILES notation for ethyl 5-[[[amino-(2-methylpropylamino)methylidene]amino]methyl]furan-2-carboxylate?
The canonical SMILES for ethyl 5-[[[amino-(2-methylpropylamino)methylidene]amino]methyl]furan-2-carboxylate is CCOC(=O)c1ccc(C/N=C(\N)NCC(C)C)o1.
What is the InChIKey of ethyl 5-[[[amino-(2-methylpropylamino)methylidene]amino]methyl]furan-2-carboxylate?
The InChIKey is ZUNKOHHDMRIBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-4-18-12(17)11-6-5-10(19-11)8-16-13(14)15-7-9(2)3/h5-6,9H,4,7-8H2,1-3H3,(H3,14,15,16).
What are the key properties of ethyl 5-[[[amino-(2-methylpropylamino)methylidene]amino]methyl]furan-2-carboxylate?
ethyl 5-[[[amino-(2-methylpropylamino)methylidene]amino]methyl]furan-2-carboxylate has a molecular weight of 267.33 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[[amino-(2-methylpropylamino)methylidene]amino]methyl]furan-2-carboxylate is sourced from PubChem (CID 111859603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).