2-[2-carbamimidoyl-5-[(5-phenyl-1H-imidazol-2-yl)methylamino]phenoxy]acetamide;formic acid

C20H22N6O4 — CID 155520177

IUPAC2-[2-carbamimidoyl-5-[(5-phenyl-1H-imidazol-2-yl)methylamino]phenoxy]acetamide;formic acid
SMILESO=CO.[H]/N=C(\N)c1ccc(NCc2ncc(-c3ccccc3)[nH]2)cc1OCC(N)=O
InChIInChI=1S/C19H20N6O2.CH2O2/c20-17(26)11-27-16-8-13(6-7-14(16)19(21)22)23-10-18-24-9-15(25-18)12-4-2-1-3-5-12;2-1-3/h1-9,23H,10-11H2,(H2,20,26)(H3,21,22)(H,24,25);1H,(H,2,3)
InChIKeyCPSGQMHVWQOVJF-UHFFFAOYSA-N
MW410.43 g/mol
LogP1.54
Rot. Bonds8

About 2-[2-carbamimidoyl-5-[(5-phenyl-1H-imidazol-2-yl)methylamino]phenoxy]acetamide;formic acid

2-[2-carbamimidoyl-5-[(5-phenyl-1H-imidazol-2-yl)methylamino]phenoxy]acetamide;formic acid (PubChem CID 155520177) has the molecular formula C20H22N6O4 and a molecular weight of 410.43 g/mol. Its IUPAC name is 2-[2-carbamimidoyl-5-[(5-phenyl-1H-imidazol-2-yl)methylamino]phenoxy]acetamide;formic acid.

Molecular Properties

Compound Name2-[2-carbamimidoyl-5-[(5-phenyl-1H-imidazol-2-yl)methylamino]phenoxy]acetamide;formic acid
PubChem CID155520177
Molecular FormulaC20H22N6O4
Molecular Weight410.43 g/mol
Exact Mass410.17
IUPAC Name2-[2-carbamimidoyl-5-[(5-phenyl-1H-imidazol-2-yl)methylamino]phenoxy]acetamide;formic acid
SMILESO=CO.[H]/N=C(\N)c1ccc(NCc2ncc(-c3ccccc3)[nH]2)cc1OCC(N)=O
InChIInChI=1S/C19H20N6O2.CH2O2/c20-17(26)11-27-16-8-13(6-7-14(16)19(21)22)23-10-18-24-9-15(25-18)12-4-2-1-3-5-12;2-1-3/h1-9,23H,10-11H2,(H2,20,26)(H3,21,22)(H,24,25);1H,(H,2,3)
InChIKeyCPSGQMHVWQOVJF-UHFFFAOYSA-N
XLogP1.54
TPSA180.20 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.43
LogP ≤ 51.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 2-[2-carbamimidoyl-5-[(5-phenyl-1H-imidazol-2-yl)methylamino]phenoxy]acetamide;formic acid?
The IUPAC name of 2-[2-carbamimidoyl-5-[(5-phenyl-1H-imidazol-2-yl)methylamino]phenoxy]acetamide;formic acid (CID 155520177) is 2-[2-carbamimidoyl-5-[(5-phenyl-1H-imidazol-2-yl)methylamino]phenoxy]acetamide;formic acid.
What is the SMILES notation for 2-[2-carbamimidoyl-5-[(5-phenyl-1H-imidazol-2-yl)methylamino]phenoxy]acetamide;formic acid?
The canonical SMILES for 2-[2-carbamimidoyl-5-[(5-phenyl-1H-imidazol-2-yl)methylamino]phenoxy]acetamide;formic acid is O=CO.[H]/N=C(\N)c1ccc(NCc2ncc(-c3ccccc3)[nH]2)cc1OCC(N)=O.
What is the InChIKey of 2-[2-carbamimidoyl-5-[(5-phenyl-1H-imidazol-2-yl)methylamino]phenoxy]acetamide;formic acid?
The InChIKey is CPSGQMHVWQOVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2.CH2O2/c20-17(26)11-27-16-8-13(6-7-14(16)19(21)22)23-10-18-24-9-15(25-18)12-4-2-1-3-5-12;2-1-3/h1-9,23H,10-11H2,(H2,20,26)(H3,21,22)(H,24,25);1H,(H,2,3).
What are the key properties of 2-[2-carbamimidoyl-5-[(5-phenyl-1H-imidazol-2-yl)methylamino]phenoxy]acetamide;formic acid?
2-[2-carbamimidoyl-5-[(5-phenyl-1H-imidazol-2-yl)methylamino]phenoxy]acetamide;formic acid has a molecular weight of 410.43 g/mol, XLogP of 1.54, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-carbamimidoyl-5-[(5-phenyl-1H-imidazol-2-yl)methylamino]phenoxy]acetamide;formic acid is sourced from PubChem (CID 155520177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).