N-[3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide

C21H29IN4O2 — CID 111153316

IUPACN-[3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
SMILESC/N=C(\NCc1cccc(NC(=O)c2ccco2)c1)N1CC(C)CC(C)C1.I
InChIInChI=1S/C21H28N4O2.HI/c1-15-10-16(2)14-25(13-15)21(22-3)23-12-17-6-4-7-18(11-17)24-20(26)19-8-5-9-27-19;/h4-9,11,15-16H,10,12-14H2,1-3H3,(H,22,23)(H,24,26);1H
InChIKeyIVQZMPXPEGTIOG-UHFFFAOYSA-N
MW496.39 g/mol
LogP4.20
Rot. Bonds4

About N-[3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide

N-[3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide (PubChem CID 111153316) has the molecular formula C21H29IN4O2 and a molecular weight of 496.39 g/mol. Its IUPAC name is N-[3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
PubChem CID111153316
Molecular FormulaC21H29IN4O2
Molecular Weight496.39 g/mol
Exact Mass496.13
IUPAC NameN-[3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
SMILESC/N=C(\NCc1cccc(NC(=O)c2ccco2)c1)N1CC(C)CC(C)C1.I
InChIInChI=1S/C21H28N4O2.HI/c1-15-10-16(2)14-25(13-15)21(22-3)23-12-17-6-4-7-18(11-17)24-20(26)19-8-5-9-27-19;/h4-9,11,15-16H,10,12-14H2,1-3H3,(H,22,23)(H,24,26);1H
InChIKeyIVQZMPXPEGTIOG-UHFFFAOYSA-N
XLogP4.20
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 ≤ 54.20
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-[3-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 109442040
N-[3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111154040
N-[3-[[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111205767
N-[3-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111148340
N-[3-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 109488006
N-[3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111153392
N-[3-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 109488007
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-[3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111868123
N-[3-[[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111914517
N-[3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111868124
N-[(3-fluorophenyl)methyl]-N',3,5-trimethylpiperidine-1-carboximidamide
CID 111153144

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
The IUPAC name of N-[3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide (CID 111153316) is N-[3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
The canonical SMILES for N-[3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide is C/N=C(\NCc1cccc(NC(=O)c2ccco2)c1)N1CC(C)CC(C)C1.I.
What is the InChIKey of N-[3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
The InChIKey is IVQZMPXPEGTIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2.HI/c1-15-10-16(2)14-25(13-15)21(22-3)23-12-17-6-4-7-18(11-17)24-20(26)19-8-5-9-27-19;/h4-9,11,15-16H,10,12-14H2,1-3H3,(H,22,23)(H,24,26);1H.
What are the key properties of N-[3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
N-[3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide has a molecular weight of 496.39 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide is sourced from PubChem (CID 111153316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).