3-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide

C18H21F2IN4O2 — CID 111865561

IUPAC3-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(/NCc1cccc(C(N)=O)c1)NCc1ccccc1OC(F)F.I
InChIInChI=1S/C18H20F2N4O2.HI/c1-22-18(23-10-12-5-4-7-13(9-12)16(21)25)24-11-14-6-2-3-8-15(14)26-17(19)20;/h2-9,17H,10-11H2,1H3,(H2,21,25)(H2,22,23,24);1H
InChIKeyQYWCCTMUXOGMQW-UHFFFAOYSA-N
MW490.29 g/mol
LogP2.87
Rot. Bonds7

About 3-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide

3-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111865561) has the molecular formula C18H21F2IN4O2 and a molecular weight of 490.29 g/mol. Its IUPAC name is 3-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111865561
Molecular FormulaC18H21F2IN4O2
Molecular Weight490.29 g/mol
Exact Mass490.07
IUPAC Name3-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(/NCc1cccc(C(N)=O)c1)NCc1ccccc1OC(F)F.I
InChIInChI=1S/C18H20F2N4O2.HI/c1-22-18(23-10-12-5-4-7-13(9-12)16(21)25)24-11-14-6-2-3-8-15(14)26-17(19)20;/h2-9,17H,10-11H2,1H3,(H2,21,25)(H2,22,23,24);1H
InChIKeyQYWCCTMUXOGMQW-UHFFFAOYSA-N
XLogP2.87
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.29
LogP ≤ 52.87
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

3-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111865562
3-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111217405
3-[[[[[2-(difluoromethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111866349
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111866175
N-[3-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 111866377
N-(2-amino-2-oxoethyl)-4-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111864802
2-[3-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111865338
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111865279
4-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111864682
2-[3-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide
CID 111864674
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135344
N-[(3-carbamoylphenyl)methyl]-2-(difluoromethoxy)benzamide
CID 32637415

Frequently Asked Questions

What is the IUPAC name of 3-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of 3-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111865561) is 3-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for 3-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for 3-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is C/N=C(/NCc1cccc(C(N)=O)c1)NCc1ccccc1OC(F)F.I.
What is the InChIKey of 3-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is QYWCCTMUXOGMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N4O2.HI/c1-22-18(23-10-12-5-4-7-13(9-12)16(21)25)24-11-14-6-2-3-8-15(14)26-17(19)20;/h2-9,17H,10-11H2,1H3,(H2,21,25)(H2,22,23,24);1H.
What are the key properties of 3-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
3-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 490.29 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111865561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).