N-[(4-carbamimidoylphenyl)methyl]-2-[2-fluoro-6-phenyl-3-(propan-2-ylamino)phenyl]acetamide

C25H27FN4O — CID 122194805

IUPACN-[(4-carbamimidoylphenyl)methyl]-2-[2-fluoro-6-phenyl-3-(propan-2-ylamino)phenyl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cc2c(-c3ccccc3)ccc(NC(C)C)c2F)cc1
InChIInChI=1S/C25H27FN4O/c1-16(2)30-22-13-12-20(18-6-4-3-5-7-18)21(24(22)26)14-23(31)29-15-17-8-10-19(11-9-17)25(27)28/h3-13,16,30H,14-15H2,1-2H3,(H3,27,28)(H,29,31)
InChIKeyIJHKSKJRRNOZMS-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.46
Rot. Bonds8

About N-[(4-carbamimidoylphenyl)methyl]-2-[2-fluoro-6-phenyl-3-(propan-2-ylamino)phenyl]acetamide

N-[(4-carbamimidoylphenyl)methyl]-2-[2-fluoro-6-phenyl-3-(propan-2-ylamino)phenyl]acetamide (PubChem CID 122194805) has the molecular formula C25H27FN4O and a molecular weight of 418.52 g/mol. Its IUPAC name is N-[(4-carbamimidoylphenyl)methyl]-2-[2-fluoro-6-phenyl-3-(propan-2-ylamino)phenyl]acetamide.

Molecular Properties

Compound NameN-[(4-carbamimidoylphenyl)methyl]-2-[2-fluoro-6-phenyl-3-(propan-2-ylamino)phenyl]acetamide
PubChem CID122194805
Molecular FormulaC25H27FN4O
Molecular Weight418.52 g/mol
Exact Mass418.22
IUPAC NameN-[(4-carbamimidoylphenyl)methyl]-2-[2-fluoro-6-phenyl-3-(propan-2-ylamino)phenyl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cc2c(-c3ccccc3)ccc(NC(C)C)c2F)cc1
InChIInChI=1S/C25H27FN4O/c1-16(2)30-22-13-12-20(18-6-4-3-5-7-18)21(24(22)26)14-23(31)29-15-17-8-10-19(11-9-17)25(27)28/h3-13,16,30H,14-15H2,1-2H3,(H3,27,28)(H,29,31)
InChIKeyIJHKSKJRRNOZMS-UHFFFAOYSA-N
XLogP4.46
TPSA91.00 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[(4-carbamimidoylphenyl)methyl]-2-[2-fluoro-6-phenyl-3-(propan-2-ylamino)phenyl]acetamide?
The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[2-fluoro-6-phenyl-3-(propan-2-ylamino)phenyl]acetamide (CID 122194805) is N-[(4-carbamimidoylphenyl)methyl]-2-[2-fluoro-6-phenyl-3-(propan-2-ylamino)phenyl]acetamide.
What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]-2-[2-fluoro-6-phenyl-3-(propan-2-ylamino)phenyl]acetamide?
The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]-2-[2-fluoro-6-phenyl-3-(propan-2-ylamino)phenyl]acetamide is [H]/N=C(\N)c1ccc(CNC(=O)Cc2c(-c3ccccc3)ccc(NC(C)C)c2F)cc1.
What is the InChIKey of N-[(4-carbamimidoylphenyl)methyl]-2-[2-fluoro-6-phenyl-3-(propan-2-ylamino)phenyl]acetamide?
The InChIKey is IJHKSKJRRNOZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O/c1-16(2)30-22-13-12-20(18-6-4-3-5-7-18)21(24(22)26)14-23(31)29-15-17-8-10-19(11-9-17)25(27)28/h3-13,16,30H,14-15H2,1-2H3,(H3,27,28)(H,29,31).
What are the key properties of N-[(4-carbamimidoylphenyl)methyl]-2-[2-fluoro-6-phenyl-3-(propan-2-ylamino)phenyl]acetamide?
N-[(4-carbamimidoylphenyl)methyl]-2-[2-fluoro-6-phenyl-3-(propan-2-ylamino)phenyl]acetamide has a molecular weight of 418.52 g/mol, XLogP of 4.46, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamimidoylphenyl)methyl]-2-[2-fluoro-6-phenyl-3-(propan-2-ylamino)phenyl]acetamide is sourced from PubChem (CID 122194805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).