methyl 5-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]-2-methylfuran-3-carboxylate

C16H27N3O3 — CID 111161123

IUPACmethyl 5-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]-2-methylfuran-3-carboxylate
SMILESCCCCCCN/C(=N\C)NCc1cc(C(=O)OC)c(C)o1
InChIInChI=1S/C16H27N3O3/c1-5-6-7-8-9-18-16(17-3)19-11-13-10-14(12(2)22-13)15(20)21-4/h10H,5-9,11H2,1-4H3,(H2,17,18,19)
InChIKeySPUVXBBTOUKNSU-UHFFFAOYSA-N
MW309.41 g/mol
LogP2.62
Rot. Bonds8

About methyl 5-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]-2-methylfuran-3-carboxylate

methyl 5-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]-2-methylfuran-3-carboxylate (PubChem CID 111161123) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is methyl 5-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]-2-methylfuran-3-carboxylate
PubChem CID111161123
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Namemethyl 5-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]-2-methylfuran-3-carboxylate
SMILESCCCCCCN/C(=N\C)NCc1cc(C(=O)OC)c(C)o1
InChIInChI=1S/C16H27N3O3/c1-5-6-7-8-9-18-16(17-3)19-11-13-10-14(12(2)22-13)15(20)21-4/h10H,5-9,11H2,1-4H3,(H2,17,18,19)
InChIKeySPUVXBBTOUKNSU-UHFFFAOYSA-N
XLogP2.62
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

methyl 2-methyl-5-[[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide
CID 111580115
methyl 2-methyl-5-[[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide
CID 111886804
methyl 5-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 111279141
methyl 5-[[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 111652252
methyl 5-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111129670
methyl 2-methyl-5-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]furan-3-carboxylate;hydroiodide
CID 111124962
methyl 5-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 111340913
methyl 5-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111607224
methyl 5-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111882796
methyl 2-methyl-5-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]furan-3-carboxylate
CID 111378015
methyl 5-[[(4-methoxycarbonyl-5-methylfuran-2-yl)methylcarbamoylamino]methyl]-2-methylfuran-3-carboxylate
CID 51116970
1-[(2,5-dimethylfuran-3-yl)methyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111580450

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]-2-methylfuran-3-carboxylate (CID 111161123) is methyl 5-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]-2-methylfuran-3-carboxylate is CCCCCCN/C(=N\C)NCc1cc(C(=O)OC)c(C)o1.
What is the InChIKey of methyl 5-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]-2-methylfuran-3-carboxylate?
The InChIKey is SPUVXBBTOUKNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3/c1-5-6-7-8-9-18-16(17-3)19-11-13-10-14(12(2)22-13)15(20)21-4/h10H,5-9,11H2,1-4H3,(H2,17,18,19).
What are the key properties of methyl 5-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]-2-methylfuran-3-carboxylate?
methyl 5-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]-2-methylfuran-3-carboxylate has a molecular weight of 309.41 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 111161123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).