N-[4-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide

C21H29IN4O2 — CID 109452596

IUPACN-[4-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
SMILESC/N=C(\NCc1ccc(NC(=O)c2ccco2)cc1)N1CC(C)(C)C1(C)C.I
InChIInChI=1S/C21H28N4O2.HI/c1-20(2)14-25(21(20,3)4)19(22-5)23-13-15-8-10-16(11-9-15)24-18(26)17-7-6-12-27-17;/h6-12H,13-14H2,1-5H3,(H,22,23)(H,24,26);1H
InChIKeyASFPONVIKAFVGU-UHFFFAOYSA-N
MW496.39 g/mol
LogP4.35
Rot. Bonds4

About N-[4-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide

N-[4-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide (PubChem CID 109452596) has the molecular formula C21H29IN4O2 and a molecular weight of 496.39 g/mol. Its IUPAC name is N-[4-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[4-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
PubChem CID109452596
Molecular FormulaC21H29IN4O2
Molecular Weight496.39 g/mol
Exact Mass496.13
IUPAC NameN-[4-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
SMILESC/N=C(\NCc1ccc(NC(=O)c2ccco2)cc1)N1CC(C)(C)C1(C)C.I
InChIInChI=1S/C21H28N4O2.HI/c1-20(2)14-25(21(20,3)4)19(22-5)23-13-15-8-10-16(11-9-15)24-18(26)17-7-6-12-27-17;/h6-12H,13-14H2,1-5H3,(H,22,23)(H,24,26);1H
InChIKeyASFPONVIKAFVGU-UHFFFAOYSA-N
XLogP4.35
TPSA69.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.39
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-benzyl-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
CID 109453353
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
methyl 1-[N-[[4-(furan-2-carbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252266
N-benzyl-2-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]acetamide
CID 109451915
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
N-[4-[[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111735100
methyl 4-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]benzoate;hydroiodide
CID 109451908
N-[(4-methoxyphenyl)methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
CID 109452660
N-[[4-(methoxymethyl)phenyl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
CID 109453071
N-[3-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 109488006
N-[4-[[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111133677
N',2,2,3,3-pentamethyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]azetidine-1-carboximidamide
CID 109453616

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
The IUPAC name of N-[4-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide (CID 109452596) is N-[4-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide.
What is the SMILES notation for N-[4-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
The canonical SMILES for N-[4-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide is C/N=C(\NCc1ccc(NC(=O)c2ccco2)cc1)N1CC(C)(C)C1(C)C.I.
What is the InChIKey of N-[4-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
The InChIKey is ASFPONVIKAFVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2.HI/c1-20(2)14-25(21(20,3)4)19(22-5)23-13-15-8-10-16(11-9-15)24-18(26)17-7-6-12-27-17;/h6-12H,13-14H2,1-5H3,(H,22,23)(H,24,26);1H.
What are the key properties of N-[4-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
N-[4-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide has a molecular weight of 496.39 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide is sourced from PubChem (CID 109452596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).