N-[2,2,2-trichloro-1-[4-[(Z)-C-phenylcarbonohydrazonoyl]phenoxy]ethyl]propanamide

C18H18Cl3N3O2 — CID 20845195

IUPACN-[2,2,2-trichloro-1-[4-[(Z)-C-phenylcarbonohydrazonoyl]phenoxy]ethyl]propanamide
SMILESCCC(=O)NC(Oc1ccc(/C(=N\N)c2ccccc2)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C18H18Cl3N3O2/c1-2-15(25)23-17(18(19,20)21)26-14-10-8-13(9-11-14)16(24-22)12-6-4-3-5-7-12/h3-11,17H,2,22H2,1H3,(H,23,25)/b24-16-
InChIKeyJYWIYGONUCZHAB-JLPGSUDCSA-N
MW414.72 g/mol
LogP4.00
Rot. Bonds6

About N-[2,2,2-trichloro-1-[4-[(Z)-C-phenylcarbonohydrazonoyl]phenoxy]ethyl]propanamide

N-[2,2,2-trichloro-1-[4-[(Z)-C-phenylcarbonohydrazonoyl]phenoxy]ethyl]propanamide (PubChem CID 20845195) has the molecular formula C18H18Cl3N3O2 and a molecular weight of 414.72 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-[4-[(Z)-C-phenylcarbonohydrazonoyl]phenoxy]ethyl]propanamide.

Molecular Properties

Compound NameN-[2,2,2-trichloro-1-[4-[(Z)-C-phenylcarbonohydrazonoyl]phenoxy]ethyl]propanamide
PubChem CID20845195
Molecular FormulaC18H18Cl3N3O2
Molecular Weight414.72 g/mol
Exact Mass413.05
IUPAC NameN-[2,2,2-trichloro-1-[4-[(Z)-C-phenylcarbonohydrazonoyl]phenoxy]ethyl]propanamide
SMILESCCC(=O)NC(Oc1ccc(/C(=N\N)c2ccccc2)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C18H18Cl3N3O2/c1-2-15(25)23-17(18(19,20)21)26-14-10-8-13(9-11-14)16(24-22)12-6-4-3-5-7-12/h3-11,17H,2,22H2,1H3,(H,23,25)/b24-16-
InChIKeyJYWIYGONUCZHAB-JLPGSUDCSA-N
XLogP4.00
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.72
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-phenyl-N-[(1R)-2,2,2-trichloro-1-(4-methoxyphenoxy)ethyl]acetamide
CID 1105213
N-[(1S)-2,2,2-trichloro-1-phenoxyethyl]heptanamide
CID 7038293
N-(2,2,2-trichloro-1-phenoxyethyl)octanamide
CID 3118267
N-[(Z)-[4-[(1S)-2,2,2-trichloro-1-(propanoylamino)ethoxy]phenyl]methylideneamino]pyridine-4-carboxamide
CID 34259565
1,3-bis(2,2,2-trichloro-1-phenoxyethyl)urea
CID 2834303
3-methyl-N-[2,2,2-trichloro-1-(4-chlorophenoxy)ethyl]butanamide
CID 2831117
4-bromo-N-(2,2,2-trichloro-1-phenoxyethyl)benzamide
CID 3092433
benzyl N-[(1S)-2,2,2-trichloro-1-phenoxyethyl]carbamate
CID 1101103
(E)-N-[(1S)-1-(4-acetylphenoxy)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide
CID 1181943
(E)-N-[1-(4-acetylphenoxy)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide
CID 6022443
N-[(1S)-1-(4-acetylphenoxy)-2,2,2-trichloroethyl]-3-methylbenzamide
CID 1345577
N-[(1R)-1-(4-acetylphenoxy)-2,2,2-trichloroethyl]-2-methylbenzamide
CID 1203286

Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trichloro-1-[4-[(Z)-C-phenylcarbonohydrazonoyl]phenoxy]ethyl]propanamide?
The IUPAC name of N-[2,2,2-trichloro-1-[4-[(Z)-C-phenylcarbonohydrazonoyl]phenoxy]ethyl]propanamide (CID 20845195) is N-[2,2,2-trichloro-1-[4-[(Z)-C-phenylcarbonohydrazonoyl]phenoxy]ethyl]propanamide.
What is the SMILES notation for N-[2,2,2-trichloro-1-[4-[(Z)-C-phenylcarbonohydrazonoyl]phenoxy]ethyl]propanamide?
The canonical SMILES for N-[2,2,2-trichloro-1-[4-[(Z)-C-phenylcarbonohydrazonoyl]phenoxy]ethyl]propanamide is CCC(=O)NC(Oc1ccc(/C(=N\N)c2ccccc2)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of N-[2,2,2-trichloro-1-[4-[(Z)-C-phenylcarbonohydrazonoyl]phenoxy]ethyl]propanamide?
The InChIKey is JYWIYGONUCZHAB-JLPGSUDCSA-N. The full InChI is InChI=1S/C18H18Cl3N3O2/c1-2-15(25)23-17(18(19,20)21)26-14-10-8-13(9-11-14)16(24-22)12-6-4-3-5-7-12/h3-11,17H,2,22H2,1H3,(H,23,25)/b24-16-.
What are the key properties of N-[2,2,2-trichloro-1-[4-[(Z)-C-phenylcarbonohydrazonoyl]phenoxy]ethyl]propanamide?
N-[2,2,2-trichloro-1-[4-[(Z)-C-phenylcarbonohydrazonoyl]phenoxy]ethyl]propanamide has a molecular weight of 414.72 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,2-trichloro-1-[4-[(Z)-C-phenylcarbonohydrazonoyl]phenoxy]ethyl]propanamide is sourced from PubChem (CID 20845195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).