3-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide

C24H29IN4O2 — CID 111938296

IUPAC3-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide
SMILESC/N=C(/NCc1cccc(C(=O)NCc2ccco2)c1)NCc1ccc(C)cc1C.I
InChIInChI=1S/C24H28N4O2.HI/c1-17-9-10-21(18(2)12-17)15-28-24(25-3)27-14-19-6-4-7-20(13-19)23(29)26-16-22-8-5-11-30-22;/h4-13H,14-16H2,1-3H3,(H,26,29)(H2,25,27,28);1H
InChIKeyZPVCUHSJCHQUKG-UHFFFAOYSA-N
MW532.43 g/mol
LogP4.31
Rot. Bonds7

About 3-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide

3-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide (PubChem CID 111938296) has the molecular formula C24H29IN4O2 and a molecular weight of 532.43 g/mol. Its IUPAC name is 3-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide
PubChem CID111938296
Molecular FormulaC24H29IN4O2
Molecular Weight532.43 g/mol
Exact Mass532.13
IUPAC Name3-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide
SMILESC/N=C(/NCc1cccc(C(=O)NCc2ccco2)c1)NCc1ccc(C)cc1C.I
InChIInChI=1S/C24H28N4O2.HI/c1-17-9-10-21(18(2)12-17)15-28-24(25-3)27-14-19-6-4-7-20(13-19)23(29)26-16-22-8-5-11-30-22;/h4-13H,14-16H2,1-3H3,(H,26,29)(H2,25,27,28);1H
InChIKeyZPVCUHSJCHQUKG-UHFFFAOYSA-N
XLogP4.31
TPSA78.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.43
LogP ≤ 54.31
H-Bond Donors ≤ 53
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-(furan-2-ylmethyl)-3-[[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111940398
N-(furan-2-ylmethyl)-3-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111258986
N-[2-(dimethylamino)ethyl]-3-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111937656
3-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 111872893
3-N-(furan-2-ylmethyl)-1-N-[(3-methylphenyl)methyl]benzene-1,3-dicarboxamide
CID 109053943
N-[2-[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111938416
N-(furan-2-ylmethyl)-3-[[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111603568
N-(furan-2-ylmethyl)-3-[[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111589688
N-[4-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111938377
N-(furan-2-ylmethyl)-3-[[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111677265
N-(furan-2-ylmethyl)-3-[[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111553418
3-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 110957426

Frequently Asked Questions

What is the IUPAC name of 3-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide?
The IUPAC name of 3-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide (CID 111938296) is 3-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide.
What is the SMILES notation for 3-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide?
The canonical SMILES for 3-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide is C/N=C(/NCc1cccc(C(=O)NCc2ccco2)c1)NCc1ccc(C)cc1C.I.
What is the InChIKey of 3-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide?
The InChIKey is ZPVCUHSJCHQUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2.HI/c1-17-9-10-21(18(2)12-17)15-28-24(25-3)27-14-19-6-4-7-20(13-19)23(29)26-16-22-8-5-11-30-22;/h4-13H,14-16H2,1-3H3,(H,26,29)(H2,25,27,28);1H.
What are the key properties of 3-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide?
3-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide has a molecular weight of 532.43 g/mol, XLogP of 4.31, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide is sourced from PubChem (CID 111938296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).