N-[2-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide

C20H24FIN4O3 — CID 111843741

IUPACN-[2-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)c1ccc(C)c(F)c1)NCc1ccc2c(c1)OCO2.I
InChIInChI=1S/C20H23FN4O3.HI/c1-13-3-5-15(10-16(13)21)19(26)23-7-8-24-20(22-2)25-11-14-4-6-17-18(9-14)28-12-27-17;/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,23,26)(H2,22,24,25);1H
InChIKeyCVQBBUUREIODKL-UHFFFAOYSA-N
MW514.34 g/mol
LogP2.58
Rot. Bonds6

About N-[2-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide

N-[2-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide (PubChem CID 111843741) has the molecular formula C20H24FIN4O3 and a molecular weight of 514.34 g/mol. Its IUPAC name is N-[2-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
PubChem CID111843741
Molecular FormulaC20H24FIN4O3
Molecular Weight514.34 g/mol
Exact Mass514.09
IUPAC NameN-[2-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)c1ccc(C)c(F)c1)NCc1ccc2c(c1)OCO2.I
InChIInChI=1S/C20H23FN4O3.HI/c1-13-3-5-15(10-16(13)21)19(26)23-7-8-24-20(22-2)25-11-14-4-6-17-18(9-14)28-12-27-17;/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,23,26)(H2,22,24,25);1H
InChIKeyCVQBBUUREIODKL-UHFFFAOYSA-N
XLogP2.58
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.34
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze N-[2-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide with MolForge

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Related Compounds

3-fluoro-N-[2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methylbenzamide
CID 111231617
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111844692
3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111845724
3-fluoro-4-methyl-N-[2-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111360816
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzamide
CID 670710
3-[[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide
CID 111380549
3-fluoro-N-[2-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methylbenzamide;hydroiodide
CID 111229306
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111566804
4-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111844981
3-[[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide
CID 111380193
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-fluoro-4-methylbenzamide
CID 17450089
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-difluorophenyl)ethyl]-2-methylguanidine
CID 111566805

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide?
The IUPAC name of N-[2-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide (CID 111843741) is N-[2-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide?
The canonical SMILES for N-[2-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide is C/N=C(\NCCNC(=O)c1ccc(C)c(F)c1)NCc1ccc2c(c1)OCO2.I.
What is the InChIKey of N-[2-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide?
The InChIKey is CVQBBUUREIODKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O3.HI/c1-13-3-5-15(10-16(13)21)19(26)23-7-8-24-20(22-2)25-11-14-4-6-17-18(9-14)28-12-27-17;/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,23,26)(H2,22,24,25);1H.
What are the key properties of N-[2-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide?
N-[2-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide has a molecular weight of 514.34 g/mol, XLogP of 2.58, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide is sourced from PubChem (CID 111843741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).