N-[(2-amino-4-carbamimidoylphenyl)methyl]-4-fluoro-3-methylbenzamide

C16H17FN4O — CID 69343111

IUPACN-[(2-amino-4-carbamimidoylphenyl)methyl]-4-fluoro-3-methylbenzamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2ccc(F)c(C)c2)c(N)c1
InChIInChI=1S/C16H17FN4O/c1-9-6-11(4-5-13(9)17)16(22)21-8-12-3-2-10(15(19)20)7-14(12)18/h2-7H,8,18H2,1H3,(H3,19,20)(H,21,22)
InChIKeyQUOMJXFNHFWFOF-UHFFFAOYSA-N
MW300.34 g/mol
LogP1.93
Rot. Bonds4

About N-[(2-amino-4-carbamimidoylphenyl)methyl]-4-fluoro-3-methylbenzamide

N-[(2-amino-4-carbamimidoylphenyl)methyl]-4-fluoro-3-methylbenzamide (PubChem CID 69343111) has the molecular formula C16H17FN4O and a molecular weight of 300.34 g/mol. Its IUPAC name is N-[(2-amino-4-carbamimidoylphenyl)methyl]-4-fluoro-3-methylbenzamide.

Molecular Properties

Compound NameN-[(2-amino-4-carbamimidoylphenyl)methyl]-4-fluoro-3-methylbenzamide
PubChem CID69343111
Molecular FormulaC16H17FN4O
Molecular Weight300.34 g/mol
Exact Mass300.14
IUPAC NameN-[(2-amino-4-carbamimidoylphenyl)methyl]-4-fluoro-3-methylbenzamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2ccc(F)c(C)c2)c(N)c1
InChIInChI=1S/C16H17FN4O/c1-9-6-11(4-5-13(9)17)16(22)21-8-12-3-2-10(15(19)20)7-14(12)18/h2-7H,8,18H2,1H3,(H3,19,20)(H,21,22)
InChIKeyQUOMJXFNHFWFOF-UHFFFAOYSA-N
XLogP1.93
TPSA104.99 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-amino-4-carbamimidoylphenyl)methyl]-4-fluoro-3-methylbenzamide?
The IUPAC name of N-[(2-amino-4-carbamimidoylphenyl)methyl]-4-fluoro-3-methylbenzamide (CID 69343111) is N-[(2-amino-4-carbamimidoylphenyl)methyl]-4-fluoro-3-methylbenzamide.
What is the SMILES notation for N-[(2-amino-4-carbamimidoylphenyl)methyl]-4-fluoro-3-methylbenzamide?
The canonical SMILES for N-[(2-amino-4-carbamimidoylphenyl)methyl]-4-fluoro-3-methylbenzamide is [H]/N=C(\N)c1ccc(CNC(=O)c2ccc(F)c(C)c2)c(N)c1.
What is the InChIKey of N-[(2-amino-4-carbamimidoylphenyl)methyl]-4-fluoro-3-methylbenzamide?
The InChIKey is QUOMJXFNHFWFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O/c1-9-6-11(4-5-13(9)17)16(22)21-8-12-3-2-10(15(19)20)7-14(12)18/h2-7H,8,18H2,1H3,(H3,19,20)(H,21,22).
What are the key properties of N-[(2-amino-4-carbamimidoylphenyl)methyl]-4-fluoro-3-methylbenzamide?
N-[(2-amino-4-carbamimidoylphenyl)methyl]-4-fluoro-3-methylbenzamide has a molecular weight of 300.34 g/mol, XLogP of 1.93, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-amino-4-carbamimidoylphenyl)methyl]-4-fluoro-3-methylbenzamide is sourced from PubChem (CID 69343111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).