2-ethoxy-N-[[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-(3-phenyl-1,2,4-triazol-1-yl)acetamide

C20H22N6O3 — CID 11440809

IUPAC2-ethoxy-N-[[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-(3-phenyl-1,2,4-triazol-1-yl)acetamide
SMILESCCOC(C(=O)NCc1ccc(/C(N)=N\O)cc1)n1cnc(-c2ccccc2)n1
InChIInChI=1S/C20H22N6O3/c1-2-29-20(26-13-23-18(24-26)16-6-4-3-5-7-16)19(27)22-12-14-8-10-15(11-9-14)17(21)25-28/h3-11,13,20,28H,2,12H2,1H3,(H2,21,25)(H,22,27)
InChIKeyCFRQSBQVRVETDV-UHFFFAOYSA-N
MW394.44 g/mol
LogP1.89
Rot. Bonds8

About 2-ethoxy-N-[[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-(3-phenyl-1,2,4-triazol-1-yl)acetamide

2-ethoxy-N-[[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-(3-phenyl-1,2,4-triazol-1-yl)acetamide (PubChem CID 11440809) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is 2-ethoxy-N-[[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-(3-phenyl-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound Name2-ethoxy-N-[[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-(3-phenyl-1,2,4-triazol-1-yl)acetamide
PubChem CID11440809
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC Name2-ethoxy-N-[[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-(3-phenyl-1,2,4-triazol-1-yl)acetamide
SMILESCCOC(C(=O)NCc1ccc(/C(N)=N\O)cc1)n1cnc(-c2ccccc2)n1
InChIInChI=1S/C20H22N6O3/c1-2-29-20(26-13-23-18(24-26)16-6-4-3-5-7-16)19(27)22-12-14-8-10-15(11-9-14)17(21)25-28/h3-11,13,20,28H,2,12H2,1H3,(H2,21,25)(H,22,27)
InChIKeyCFRQSBQVRVETDV-UHFFFAOYSA-N
XLogP1.89
TPSA127.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-(3-phenyl-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of 2-ethoxy-N-[[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-(3-phenyl-1,2,4-triazol-1-yl)acetamide (CID 11440809) is 2-ethoxy-N-[[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-(3-phenyl-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for 2-ethoxy-N-[[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-(3-phenyl-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for 2-ethoxy-N-[[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-(3-phenyl-1,2,4-triazol-1-yl)acetamide is CCOC(C(=O)NCc1ccc(/C(N)=N\O)cc1)n1cnc(-c2ccccc2)n1.
What is the InChIKey of 2-ethoxy-N-[[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-(3-phenyl-1,2,4-triazol-1-yl)acetamide?
The InChIKey is CFRQSBQVRVETDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-2-29-20(26-13-23-18(24-26)16-6-4-3-5-7-16)19(27)22-12-14-8-10-15(11-9-14)17(21)25-28/h3-11,13,20,28H,2,12H2,1H3,(H2,21,25)(H,22,27).
What are the key properties of 2-ethoxy-N-[[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-(3-phenyl-1,2,4-triazol-1-yl)acetamide?
2-ethoxy-N-[[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-(3-phenyl-1,2,4-triazol-1-yl)acetamide has a molecular weight of 394.44 g/mol, XLogP of 1.89, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-(3-phenyl-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 11440809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).