methyl 2-methyl-5-[[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]methyl]furan-3-carboxylate;hydroiodide

C14H22IN3O3 — CID 119114419

IUPACmethyl 2-methyl-5-[[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]methyl]furan-3-carboxylate;hydroiodide
SMILESC/N=C(/NCc1cc(C(=O)OC)c(C)o1)N1CCCC1.I
InChIInChI=1S/C14H21N3O3.HI/c1-10-12(13(18)19-3)8-11(20-10)9-16-14(15-2)17-6-4-5-7-17;/h8H,4-7,9H2,1-3H3,(H,15,16);1H
InChIKeyFRSRKYWVTXDLSU-UHFFFAOYSA-N
MW407.25 g/mol
LogP2.16
Rot. Bonds3

About methyl 2-methyl-5-[[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]methyl]furan-3-carboxylate;hydroiodide

methyl 2-methyl-5-[[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]methyl]furan-3-carboxylate;hydroiodide (PubChem CID 119114419) has the molecular formula C14H22IN3O3 and a molecular weight of 407.25 g/mol. Its IUPAC name is methyl 2-methyl-5-[[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]methyl]furan-3-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 2-methyl-5-[[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]methyl]furan-3-carboxylate;hydroiodide
PubChem CID119114419
Molecular FormulaC14H22IN3O3
Molecular Weight407.25 g/mol
Exact Mass407.07
IUPAC Namemethyl 2-methyl-5-[[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]methyl]furan-3-carboxylate;hydroiodide
SMILESC/N=C(/NCc1cc(C(=O)OC)c(C)o1)N1CCCC1.I
InChIInChI=1S/C14H21N3O3.HI/c1-10-12(13(18)19-3)8-11(20-10)9-16-14(15-2)17-6-4-5-7-17;/h8H,4-7,9H2,1-3H3,(H,15,16);1H
InChIKeyFRSRKYWVTXDLSU-UHFFFAOYSA-N
XLogP2.16
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.25
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-methyl-5-[[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]methyl]furan-3-carboxylate;hydroiodide with MolForge

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Related Compounds

methyl 2-methyl-5-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide
CID 111144489
ethyl 4-[N-[(4-methoxycarbonyl-5-methylfuran-2-yl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111163298
methyl 5-[[[C-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 119144413
methyl 5-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 110947442
methyl 5-[[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 110984907
methyl 5-[[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 111928879
methyl 2-methyl-5-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]furan-3-carboxylate;hydroiodide
CID 111124962
methyl 2-methyl-5-[[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]furan-3-carboxylate
CID 111394653
methyl 2-methyl-5-[[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide
CID 111527124
methyl 5-[[(4-methoxycarbonyl-5-methylfuran-2-yl)methylcarbamoylamino]methyl]-2-methylfuran-3-carboxylate
CID 51116970
methyl 2-methyl-5-[[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]methyl]furan-3-carboxylate
CID 111931036
methyl 5-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]-2-methylfuran-3-carboxylate;hydrochloride
CID 119731037

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]methyl]furan-3-carboxylate;hydroiodide?
The IUPAC name of methyl 2-methyl-5-[[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]methyl]furan-3-carboxylate;hydroiodide (CID 119114419) is methyl 2-methyl-5-[[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]methyl]furan-3-carboxylate;hydroiodide.
What is the SMILES notation for methyl 2-methyl-5-[[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]methyl]furan-3-carboxylate;hydroiodide?
The canonical SMILES for methyl 2-methyl-5-[[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]methyl]furan-3-carboxylate;hydroiodide is C/N=C(/NCc1cc(C(=O)OC)c(C)o1)N1CCCC1.I.
What is the InChIKey of methyl 2-methyl-5-[[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]methyl]furan-3-carboxylate;hydroiodide?
The InChIKey is FRSRKYWVTXDLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3.HI/c1-10-12(13(18)19-3)8-11(20-10)9-16-14(15-2)17-6-4-5-7-17;/h8H,4-7,9H2,1-3H3,(H,15,16);1H.
What are the key properties of methyl 2-methyl-5-[[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]methyl]furan-3-carboxylate;hydroiodide?
methyl 2-methyl-5-[[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]methyl]furan-3-carboxylate;hydroiodide has a molecular weight of 407.25 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]methyl]furan-3-carboxylate;hydroiodide is sourced from PubChem (CID 119114419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).