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

C23H29F3N6O4 — CID 118501254

IUPACN-[6-[[(Z)-[2-[amino(methyl)amino]-2-methylimino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]-2-ethoxy-2-(2,2,2-trifluoroethoxy)propanamide
SMILESCCOC(C)(OCC(F)(F)F)C(=O)Nc1cccc(CO/N=C(C(=N\C)\N(C)N)/c2ccccc2)n1
InChIInChI=1S/C23H29F3N6O4/c1-5-34-22(2,35-15-23(24,25)26)21(33)30-18-13-9-12-17(29-18)14-36-31-19(20(28-3)32(4)27)16-10-7-6-8-11-16/h6-13H,5,14-15,27H2,1-4H3,(H,29,30,33)/b28-20-,31-19-
InChIKeyWIBFJZSIZIEJDN-QXNQBLPPSA-N
MW510.52 g/mol
LogP3.11
Rot. Bonds11

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

N-[6-[[(Z)-[2-[amino(methyl)amino]-2-methylimino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]-2-ethoxy-2-(2,2,2-trifluoroethoxy)propanamide (PubChem CID 118501254) has the molecular formula C23H29F3N6O4 and a molecular weight of 510.52 g/mol. Its IUPAC name is N-[6-[[(Z)-[2-[amino(methyl)amino]-2-methylimino-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-methylimino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]-2-ethoxy-2-(2,2,2-trifluoroethoxy)propanamide
PubChem CID118501254
Molecular FormulaC23H29F3N6O4
Molecular Weight510.52 g/mol
Exact Mass510.22
IUPAC NameN-[6-[[(Z)-[2-[amino(methyl)amino]-2-methylimino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]-2-ethoxy-2-(2,2,2-trifluoroethoxy)propanamide
SMILESCCOC(C)(OCC(F)(F)F)C(=O)Nc1cccc(CO/N=C(C(=N\C)\N(C)N)/c2ccccc2)n1
InChIInChI=1S/C23H29F3N6O4/c1-5-34-22(2,35-15-23(24,25)26)21(33)30-18-13-9-12-17(29-18)14-36-31-19(20(28-3)32(4)27)16-10-7-6-8-11-16/h6-13H,5,14-15,27H2,1-4H3,(H,29,30,33)/b28-20-,31-19-
InChIKeyWIBFJZSIZIEJDN-QXNQBLPPSA-N
XLogP3.11
TPSA123.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.52
LogP ≤ 53.11
H-Bond Donors ≤ 52
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-methylimino-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-methylimino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]-2-ethoxy-2-(2,2,2-trifluoroethoxy)propanamide (CID 118501254) is N-[6-[[(Z)-[2-[amino(methyl)amino]-2-methylimino-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-methylimino-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-methylimino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]-2-ethoxy-2-(2,2,2-trifluoroethoxy)propanamide is CCOC(C)(OCC(F)(F)F)C(=O)Nc1cccc(CO/N=C(C(=N\C)\N(C)N)/c2ccccc2)n1.
What is the InChIKey of N-[6-[[(Z)-[2-[amino(methyl)amino]-2-methylimino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]-2-ethoxy-2-(2,2,2-trifluoroethoxy)propanamide?
The InChIKey is WIBFJZSIZIEJDN-QXNQBLPPSA-N. The full InChI is InChI=1S/C23H29F3N6O4/c1-5-34-22(2,35-15-23(24,25)26)21(33)30-18-13-9-12-17(29-18)14-36-31-19(20(28-3)32(4)27)16-10-7-6-8-11-16/h6-13H,5,14-15,27H2,1-4H3,(H,29,30,33)/b28-20-,31-19-.
What are the key properties of N-[6-[[(Z)-[2-[amino(methyl)amino]-2-methylimino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]-2-ethoxy-2-(2,2,2-trifluoroethoxy)propanamide?
N-[6-[[(Z)-[2-[amino(methyl)amino]-2-methylimino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]-2-ethoxy-2-(2,2,2-trifluoroethoxy)propanamide has a molecular weight of 510.52 g/mol, XLogP of 3.11, 11 rotatable bonds, 2 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-methylimino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]-2-ethoxy-2-(2,2,2-trifluoroethoxy)propanamide is sourced from PubChem (CID 118501254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).