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

C21H24N6O4 — CID 155532277

IUPAC2-[2-carbamimidoyl-5-[(5-phenyl-1H-imidazol-2-yl)methylamino]phenoxy]-N-methylacetamide;formic acid
SMILESO=CO.[H]/N=C(\N)c1ccc(NCc2ncc(-c3ccccc3)[nH]2)cc1OCC(=O)NC
InChIInChI=1S/C20H22N6O2.CH2O2/c1-23-19(27)12-28-17-9-14(7-8-15(17)20(21)22)24-11-18-25-10-16(26-18)13-5-3-2-4-6-13;2-1-3/h2-10,24H,11-12H2,1H3,(H3,21,22)(H,23,27)(H,25,26);1H,(H,2,3)
InChIKeyZPMJNSIZSXIHRN-UHFFFAOYSA-N
MW424.46 g/mol
LogP1.80
Rot. Bonds8

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

2-[2-carbamimidoyl-5-[(5-phenyl-1H-imidazol-2-yl)methylamino]phenoxy]-N-methylacetamide;formic acid (PubChem CID 155532277) has the molecular formula C21H24N6O4 and a molecular weight of 424.46 g/mol. Its IUPAC name is 2-[2-carbamimidoyl-5-[(5-phenyl-1H-imidazol-2-yl)methylamino]phenoxy]-N-methylacetamide;formic acid.

Molecular Properties

Compound Name2-[2-carbamimidoyl-5-[(5-phenyl-1H-imidazol-2-yl)methylamino]phenoxy]-N-methylacetamide;formic acid
PubChem CID155532277
Molecular FormulaC21H24N6O4
Molecular Weight424.46 g/mol
Exact Mass424.19
IUPAC Name2-[2-carbamimidoyl-5-[(5-phenyl-1H-imidazol-2-yl)methylamino]phenoxy]-N-methylacetamide;formic acid
SMILESO=CO.[H]/N=C(\N)c1ccc(NCc2ncc(-c3ccccc3)[nH]2)cc1OCC(=O)NC
InChIInChI=1S/C20H22N6O2.CH2O2/c1-23-19(27)12-28-17-9-14(7-8-15(17)20(21)22)24-11-18-25-10-16(26-18)13-5-3-2-4-6-13;2-1-3/h2-10,24H,11-12H2,1H3,(H3,21,22)(H,23,27)(H,25,26);1H,(H,2,3)
InChIKeyZPMJNSIZSXIHRN-UHFFFAOYSA-N
XLogP1.80
TPSA166.21 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.46
LogP ≤ 51.80
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]-N-methylacetamide;formic acid?
The IUPAC name of 2-[2-carbamimidoyl-5-[(5-phenyl-1H-imidazol-2-yl)methylamino]phenoxy]-N-methylacetamide;formic acid (CID 155532277) is 2-[2-carbamimidoyl-5-[(5-phenyl-1H-imidazol-2-yl)methylamino]phenoxy]-N-methylacetamide;formic acid.
What is the SMILES notation for 2-[2-carbamimidoyl-5-[(5-phenyl-1H-imidazol-2-yl)methylamino]phenoxy]-N-methylacetamide;formic acid?
The canonical SMILES for 2-[2-carbamimidoyl-5-[(5-phenyl-1H-imidazol-2-yl)methylamino]phenoxy]-N-methylacetamide;formic acid is O=CO.[H]/N=C(\N)c1ccc(NCc2ncc(-c3ccccc3)[nH]2)cc1OCC(=O)NC.
What is the InChIKey of 2-[2-carbamimidoyl-5-[(5-phenyl-1H-imidazol-2-yl)methylamino]phenoxy]-N-methylacetamide;formic acid?
The InChIKey is ZPMJNSIZSXIHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2.CH2O2/c1-23-19(27)12-28-17-9-14(7-8-15(17)20(21)22)24-11-18-25-10-16(26-18)13-5-3-2-4-6-13;2-1-3/h2-10,24H,11-12H2,1H3,(H3,21,22)(H,23,27)(H,25,26);1H,(H,2,3).
What are the key properties of 2-[2-carbamimidoyl-5-[(5-phenyl-1H-imidazol-2-yl)methylamino]phenoxy]-N-methylacetamide;formic acid?
2-[2-carbamimidoyl-5-[(5-phenyl-1H-imidazol-2-yl)methylamino]phenoxy]-N-methylacetamide;formic acid has a molecular weight of 424.46 g/mol, XLogP of 1.80, 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]-N-methylacetamide;formic acid is sourced from PubChem (CID 155532277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).