methyl 1-[N-[[4-(furan-2-carbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

C21H27IN4O4 — CID 111252266

IUPACmethyl 1-[N-[[4-(furan-2-carbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESC/N=C(\NCc1ccc(NC(=O)c2ccco2)cc1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C21H26N4O4.HI/c1-22-21(25-11-9-16(10-12-25)20(27)28-2)23-14-15-5-7-17(8-6-15)24-19(26)18-4-3-13-29-18;/h3-8,13,16H,9-12,14H2,1-2H3,(H,22,23)(H,24,26);1H
InChIKeyCRUCXHSMAIENLB-UHFFFAOYSA-N
MW526.38 g/mol
LogP3.11
Rot. Bonds5

About methyl 1-[N-[[4-(furan-2-carbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

methyl 1-[N-[[4-(furan-2-carbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111252266) has the molecular formula C21H27IN4O4 and a molecular weight of 526.38 g/mol. Its IUPAC name is methyl 1-[N-[[4-(furan-2-carbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 1-[N-[[4-(furan-2-carbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111252266
Molecular FormulaC21H27IN4O4
Molecular Weight526.38 g/mol
Exact Mass526.11
IUPAC Namemethyl 1-[N-[[4-(furan-2-carbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESC/N=C(\NCc1ccc(NC(=O)c2ccco2)cc1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C21H26N4O4.HI/c1-22-21(25-11-9-16(10-12-25)20(27)28-2)23-14-15-5-7-17(8-6-15)24-19(26)18-4-3-13-29-18;/h3-8,13,16H,9-12,14H2,1-2H3,(H,22,23)(H,24,26);1H
InChIKeyCRUCXHSMAIENLB-UHFFFAOYSA-N
XLogP3.11
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.38
LogP ≤ 53.11
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111735100
N-[4-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 109442468
N-[4-[[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111731101
N-[4-[[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111133677
methyl 1-[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255122
N-[4-[[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 109378945
methyl 1-[N-[[4-[(dimethylamino)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252162
methyl 1-[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111977375
methyl 1-[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111253577
N-[4-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 109452596
methyl 1-[N'-methyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111253871
methyl 1-[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254357

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N-[[4-(furan-2-carbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of methyl 1-[N-[[4-(furan-2-carbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111252266) is methyl 1-[N-[[4-(furan-2-carbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for methyl 1-[N-[[4-(furan-2-carbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for methyl 1-[N-[[4-(furan-2-carbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is C/N=C(\NCc1ccc(NC(=O)c2ccco2)cc1)N1CCC(C(=O)OC)CC1.I.
What is the InChIKey of methyl 1-[N-[[4-(furan-2-carbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is CRUCXHSMAIENLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4.HI/c1-22-21(25-11-9-16(10-12-25)20(27)28-2)23-14-15-5-7-17(8-6-15)24-19(26)18-4-3-13-29-18;/h3-8,13,16H,9-12,14H2,1-2H3,(H,22,23)(H,24,26);1H.
What are the key properties of methyl 1-[N-[[4-(furan-2-carbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
methyl 1-[N-[[4-(furan-2-carbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 526.38 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N-[[4-(furan-2-carbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111252266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).