N-butan-2-yl-3-[[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide

C22H30FIN4O — CID 111846876

IUPACN-butan-2-yl-3-[[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCC(C)NC(=O)c1cccc(CN/C(=N/C)NCc2ccc(C)c(F)c2)c1.I
InChIInChI=1S/C22H29FN4O.HI/c1-5-16(3)27-21(28)19-8-6-7-17(11-19)13-25-22(24-4)26-14-18-10-9-15(2)20(23)12-18;/h6-12,16H,5,13-14H2,1-4H3,(H,27,28)(H2,24,25,26);1H
InChIKeyOUGZZQULDAMMJG-UHFFFAOYSA-N
MW512.41 g/mol
LogP4.15
Rot. Bonds7

About N-butan-2-yl-3-[[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide

N-butan-2-yl-3-[[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111846876) has the molecular formula C22H30FIN4O and a molecular weight of 512.41 g/mol. Its IUPAC name is N-butan-2-yl-3-[[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-butan-2-yl-3-[[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111846876
Molecular FormulaC22H30FIN4O
Molecular Weight512.41 g/mol
Exact Mass512.14
IUPAC NameN-butan-2-yl-3-[[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCC(C)NC(=O)c1cccc(CN/C(=N/C)NCc2ccc(C)c(F)c2)c1.I
InChIInChI=1S/C22H29FN4O.HI/c1-5-16(3)27-21(28)19-8-6-7-17(11-19)13-25-22(24-4)26-14-18-10-9-15(2)20(23)12-18;/h6-12,16H,5,13-14H2,1-4H3,(H,27,28)(H2,24,25,26);1H
InChIKeyOUGZZQULDAMMJG-UHFFFAOYSA-N
XLogP4.15
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.41
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-butan-2-yl-3-[[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111846876) is N-butan-2-yl-3-[[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-butan-2-yl-3-[[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-butan-2-yl-3-[[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is CCC(C)NC(=O)c1cccc(CN/C(=N/C)NCc2ccc(C)c(F)c2)c1.I.
What is the InChIKey of N-butan-2-yl-3-[[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is OUGZZQULDAMMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O.HI/c1-5-16(3)27-21(28)19-8-6-7-17(11-19)13-25-22(24-4)26-14-18-10-9-15(2)20(23)12-18;/h6-12,16H,5,13-14H2,1-4H3,(H,27,28)(H2,24,25,26);1H.
What are the key properties of N-butan-2-yl-3-[[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
N-butan-2-yl-3-[[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 512.41 g/mol, XLogP of 4.15, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111846876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).