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

C20H22N6O2 — CID 155532278

IUPAC2-[2-carbamimidoyl-5-[(5-phenyl-1H-imidazol-2-yl)methylamino]phenoxy]-N-methylacetamide
SMILES[H]/N=C(\N)c1ccc(NCc2ncc(-c3ccccc3)[nH]2)cc1OCC(=O)NC
InChIInChI=1S/C20H22N6O2/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/h2-10,24H,11-12H2,1H3,(H3,21,22)(H,23,27)(H,25,26)
InChIKeyFZTUHYQXIQUZSP-UHFFFAOYSA-N
MW378.44 g/mol
LogP2.10
Rot. Bonds8

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

2-[2-carbamimidoyl-5-[(5-phenyl-1H-imidazol-2-yl)methylamino]phenoxy]-N-methylacetamide (PubChem CID 155532278) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is 2-[2-carbamimidoyl-5-[(5-phenyl-1H-imidazol-2-yl)methylamino]phenoxy]-N-methylacetamide.

Molecular Properties

Compound Name2-[2-carbamimidoyl-5-[(5-phenyl-1H-imidazol-2-yl)methylamino]phenoxy]-N-methylacetamide
PubChem CID155532278
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name2-[2-carbamimidoyl-5-[(5-phenyl-1H-imidazol-2-yl)methylamino]phenoxy]-N-methylacetamide
SMILES[H]/N=C(\N)c1ccc(NCc2ncc(-c3ccccc3)[nH]2)cc1OCC(=O)NC
InChIInChI=1S/C20H22N6O2/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/h2-10,24H,11-12H2,1H3,(H3,21,22)(H,23,27)(H,25,26)
InChIKeyFZTUHYQXIQUZSP-UHFFFAOYSA-N
XLogP2.10
TPSA128.91 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 52.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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 2-[2-carbamimidoyl-5-[(5-phenyl-1H-imidazol-2-yl)methylamino]phenoxy]-N-methylacetamide?
The IUPAC name of 2-[2-carbamimidoyl-5-[(5-phenyl-1H-imidazol-2-yl)methylamino]phenoxy]-N-methylacetamide (CID 155532278) is 2-[2-carbamimidoyl-5-[(5-phenyl-1H-imidazol-2-yl)methylamino]phenoxy]-N-methylacetamide.
What is the SMILES notation for 2-[2-carbamimidoyl-5-[(5-phenyl-1H-imidazol-2-yl)methylamino]phenoxy]-N-methylacetamide?
The canonical SMILES for 2-[2-carbamimidoyl-5-[(5-phenyl-1H-imidazol-2-yl)methylamino]phenoxy]-N-methylacetamide is [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?
The InChIKey is FZTUHYQXIQUZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2/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/h2-10,24H,11-12H2,1H3,(H3,21,22)(H,23,27)(H,25,26).
What are the key properties of 2-[2-carbamimidoyl-5-[(5-phenyl-1H-imidazol-2-yl)methylamino]phenoxy]-N-methylacetamide?
2-[2-carbamimidoyl-5-[(5-phenyl-1H-imidazol-2-yl)methylamino]phenoxy]-N-methylacetamide has a molecular weight of 378.44 g/mol, XLogP of 2.10, 8 rotatable bonds, 5 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 155532278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).