N-[6-[[(Z)-[2-[amino(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]-2-ethoxy-2-(2,2,2-trifluoroethoxy)propanamide

C22H27F3N6O4 — CID 89349673

IUPACN-[6-[[(Z)-[2-[amino(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]-2-ethoxy-2-(2,2,2-trifluoroethoxy)propanamide
SMILES[H]/N=C(C(=N\OCc1cccc(NC(=O)C(C)(OCC)OCC(F)(F)F)n1)/c1ccccc1)\N(C)N
InChIInChI=1S/C22H27F3N6O4/c1-4-33-21(2,34-14-22(23,24)25)20(32)29-17-12-8-11-16(28-17)13-35-30-18(19(26)31(3)27)15-9-6-5-7-10-15/h5-12,26H,4,13-14,27H2,1-3H3,(H,28,29,32)/b26-19-,30-18-
InChIKeyGBHVQVBCPOMRRD-JUOKGQCISA-N
MW496.49 g/mol
LogP3.06
Rot. Bonds11

About N-[6-[[(Z)-[2-[amino(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]-2-ethoxy-2-(2,2,2-trifluoroethoxy)propanamide

N-[6-[[(Z)-[2-[amino(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]-2-ethoxy-2-(2,2,2-trifluoroethoxy)propanamide (PubChem CID 89349673) has the molecular formula C22H27F3N6O4 and a molecular weight of 496.49 g/mol. Its IUPAC name is N-[6-[[(Z)-[2-[amino(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]-2-ethoxy-2-(2,2,2-trifluoroethoxy)propanamide.

Molecular Properties

Compound NameN-[6-[[(Z)-[2-[amino(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]-2-ethoxy-2-(2,2,2-trifluoroethoxy)propanamide
PubChem CID89349673
Molecular FormulaC22H27F3N6O4
Molecular Weight496.49 g/mol
Exact Mass496.20
IUPAC NameN-[6-[[(Z)-[2-[amino(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]-2-ethoxy-2-(2,2,2-trifluoroethoxy)propanamide
SMILES[H]/N=C(C(=N\OCc1cccc(NC(=O)C(C)(OCC)OCC(F)(F)F)n1)/c1ccccc1)\N(C)N
InChIInChI=1S/C22H27F3N6O4/c1-4-33-21(2,34-14-22(23,24)25)20(32)29-17-12-8-11-16(28-17)13-35-30-18(19(26)31(3)27)15-9-6-5-7-10-15/h5-12,26H,4,13-14,27H2,1-3H3,(H,28,29,32)/b26-19-,30-18-
InChIKeyGBHVQVBCPOMRRD-JUOKGQCISA-N
XLogP3.06
TPSA135.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 N-[6-[[(Z)-[2-[amino(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]-2-ethoxy-2-(2,2,2-trifluoroethoxy)propanamide?
The IUPAC name of N-[6-[[(Z)-[2-[amino(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]-2-ethoxy-2-(2,2,2-trifluoroethoxy)propanamide (CID 89349673) is N-[6-[[(Z)-[2-[amino(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]-2-ethoxy-2-(2,2,2-trifluoroethoxy)propanamide.
What is the SMILES notation for N-[6-[[(Z)-[2-[amino(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]-2-ethoxy-2-(2,2,2-trifluoroethoxy)propanamide?
The canonical SMILES for N-[6-[[(Z)-[2-[amino(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]-2-ethoxy-2-(2,2,2-trifluoroethoxy)propanamide is [H]/N=C(C(=N\OCc1cccc(NC(=O)C(C)(OCC)OCC(F)(F)F)n1)/c1ccccc1)\N(C)N.
What is the InChIKey of N-[6-[[(Z)-[2-[amino(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]-2-ethoxy-2-(2,2,2-trifluoroethoxy)propanamide?
The InChIKey is GBHVQVBCPOMRRD-JUOKGQCISA-N. The full InChI is InChI=1S/C22H27F3N6O4/c1-4-33-21(2,34-14-22(23,24)25)20(32)29-17-12-8-11-16(28-17)13-35-30-18(19(26)31(3)27)15-9-6-5-7-10-15/h5-12,26H,4,13-14,27H2,1-3H3,(H,28,29,32)/b26-19-,30-18-.
What are the key properties of N-[6-[[(Z)-[2-[amino(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]-2-ethoxy-2-(2,2,2-trifluoroethoxy)propanamide?
N-[6-[[(Z)-[2-[amino(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]-2-ethoxy-2-(2,2,2-trifluoroethoxy)propanamide has a molecular weight of 496.49 g/mol, XLogP of 3.06, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[(Z)-[2-[amino(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]-2-ethoxy-2-(2,2,2-trifluoroethoxy)propanamide is sourced from PubChem (CID 89349673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).