N-[2-(3,6-dihydro-2H-pyridin-1-yl)-1-phenylethyl]-N-hydroxy-2-(2,3,6-trichlorophenyl)acetamide

C21H21Cl3N2O2 — CID 18939002

IUPACN-[2-(3,6-dihydro-2H-pyridin-1-yl)-1-phenylethyl]-N-hydroxy-2-(2,3,6-trichlorophenyl)acetamide
SMILESO=C(Cc1c(Cl)ccc(Cl)c1Cl)N(O)C(CN1CC=CCC1)c1ccccc1
InChIInChI=1S/C21H21Cl3N2O2/c22-17-9-10-18(23)21(24)16(17)13-20(27)26(28)19(15-7-3-1-4-8-15)14-25-11-5-2-6-12-25/h1-5,7-10,19,28H,6,11-14H2
InChIKeyKDIGTRXMZSEONY-UHFFFAOYSA-N
MW439.77 g/mol
LogP5.41
Rot. Bonds6

About N-[2-(3,6-dihydro-2H-pyridin-1-yl)-1-phenylethyl]-N-hydroxy-2-(2,3,6-trichlorophenyl)acetamide

N-[2-(3,6-dihydro-2H-pyridin-1-yl)-1-phenylethyl]-N-hydroxy-2-(2,3,6-trichlorophenyl)acetamide (PubChem CID 18939002) has the molecular formula C21H21Cl3N2O2 and a molecular weight of 439.77 g/mol. Its IUPAC name is N-[2-(3,6-dihydro-2H-pyridin-1-yl)-1-phenylethyl]-N-hydroxy-2-(2,3,6-trichlorophenyl)acetamide.

Molecular Properties

Compound NameN-[2-(3,6-dihydro-2H-pyridin-1-yl)-1-phenylethyl]-N-hydroxy-2-(2,3,6-trichlorophenyl)acetamide
PubChem CID18939002
Molecular FormulaC21H21Cl3N2O2
Molecular Weight439.77 g/mol
Exact Mass438.07
IUPAC NameN-[2-(3,6-dihydro-2H-pyridin-1-yl)-1-phenylethyl]-N-hydroxy-2-(2,3,6-trichlorophenyl)acetamide
SMILESO=C(Cc1c(Cl)ccc(Cl)c1Cl)N(O)C(CN1CC=CCC1)c1ccccc1
InChIInChI=1S/C21H21Cl3N2O2/c22-17-9-10-18(23)21(24)16(17)13-20(27)26(28)19(15-7-3-1-4-8-15)14-25-11-5-2-6-12-25/h1-5,7-10,19,28H,6,11-14H2
InChIKeyKDIGTRXMZSEONY-UHFFFAOYSA-N
XLogP5.41
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.77
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[2-(3,6-dihydro-2H-pyridin-1-yl)-1-phenylethyl]-N-hydroxy-2-(2,3,6-trichlorophenyl)acetamide?
The IUPAC name of N-[2-(3,6-dihydro-2H-pyridin-1-yl)-1-phenylethyl]-N-hydroxy-2-(2,3,6-trichlorophenyl)acetamide (CID 18939002) is N-[2-(3,6-dihydro-2H-pyridin-1-yl)-1-phenylethyl]-N-hydroxy-2-(2,3,6-trichlorophenyl)acetamide.
What is the SMILES notation for N-[2-(3,6-dihydro-2H-pyridin-1-yl)-1-phenylethyl]-N-hydroxy-2-(2,3,6-trichlorophenyl)acetamide?
The canonical SMILES for N-[2-(3,6-dihydro-2H-pyridin-1-yl)-1-phenylethyl]-N-hydroxy-2-(2,3,6-trichlorophenyl)acetamide is O=C(Cc1c(Cl)ccc(Cl)c1Cl)N(O)C(CN1CC=CCC1)c1ccccc1.
What is the InChIKey of N-[2-(3,6-dihydro-2H-pyridin-1-yl)-1-phenylethyl]-N-hydroxy-2-(2,3,6-trichlorophenyl)acetamide?
The InChIKey is KDIGTRXMZSEONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl3N2O2/c22-17-9-10-18(23)21(24)16(17)13-20(27)26(28)19(15-7-3-1-4-8-15)14-25-11-5-2-6-12-25/h1-5,7-10,19,28H,6,11-14H2.
What are the key properties of N-[2-(3,6-dihydro-2H-pyridin-1-yl)-1-phenylethyl]-N-hydroxy-2-(2,3,6-trichlorophenyl)acetamide?
N-[2-(3,6-dihydro-2H-pyridin-1-yl)-1-phenylethyl]-N-hydroxy-2-(2,3,6-trichlorophenyl)acetamide has a molecular weight of 439.77 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,6-dihydro-2H-pyridin-1-yl)-1-phenylethyl]-N-hydroxy-2-(2,3,6-trichlorophenyl)acetamide is sourced from PubChem (CID 18939002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).