N-[2-[(2,2-dichloroacetyl)amino]ethyl]-3-phenoxypropanamide

C13H16Cl2N2O3 — CID 108573549

IUPACN-[2-[(2,2-dichloroacetyl)amino]ethyl]-3-phenoxypropanamide
SMILESO=C(CCOc1ccccc1)NCCNC(=O)C(Cl)Cl
InChIInChI=1S/C13H16Cl2N2O3/c14-12(15)13(19)17-8-7-16-11(18)6-9-20-10-4-2-1-3-5-10/h1-5,12H,6-9H2,(H,16,18)(H,17,19)
InChIKeyUPXSJQFXKKZWQS-UHFFFAOYSA-N
MW319.19 g/mol
LogP1.49
Rot. Bonds8

About N-[2-[(2,2-dichloroacetyl)amino]ethyl]-3-phenoxypropanamide

N-[2-[(2,2-dichloroacetyl)amino]ethyl]-3-phenoxypropanamide (PubChem CID 108573549) has the molecular formula C13H16Cl2N2O3 and a molecular weight of 319.19 g/mol. Its IUPAC name is N-[2-[(2,2-dichloroacetyl)amino]ethyl]-3-phenoxypropanamide.

Molecular Properties

Compound NameN-[2-[(2,2-dichloroacetyl)amino]ethyl]-3-phenoxypropanamide
PubChem CID108573549
Molecular FormulaC13H16Cl2N2O3
Molecular Weight319.19 g/mol
Exact Mass318.05
IUPAC NameN-[2-[(2,2-dichloroacetyl)amino]ethyl]-3-phenoxypropanamide
SMILESO=C(CCOc1ccccc1)NCCNC(=O)C(Cl)Cl
InChIInChI=1S/C13H16Cl2N2O3/c14-12(15)13(19)17-8-7-16-11(18)6-9-20-10-4-2-1-3-5-10/h1-5,12H,6-9H2,(H,16,18)(H,17,19)
InChIKeyUPXSJQFXKKZWQS-UHFFFAOYSA-N
XLogP1.49
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(2-acetamidoethyl)-3-phenoxypropanamide
CID 46684252
3-methyl-N-[2-(3-phenoxypropanoylamino)ethyl]butanamide
CID 108538519
3,3-dimethyl-N-[2-(3-phenoxypropanoylamino)ethyl]butanamide
CID 108573551
N-[2-(ethylamino)ethyl]-3-phenoxypropanamide;hydrochloride
CID 119506555
3-phenoxy-N-[2-(propylamino)ethyl]propanamide
CID 62658597
N-(2-chloro-4-methylpentyl)-3-phenoxypropanamide
CID 107157346
3-(4-methylphenyl)-N-[2-(3-phenoxypropanoylamino)ethyl]propanamide
CID 108542327
N-(3-hydroxy-4-methoxybutyl)-3-phenoxypropanamide
CID 103876749
4-phenoxy-N-[2-(propanoylamino)ethyl]butanamide
CID 108541761
N-(3-cyanopropyl)-3-phenoxypropanamide
CID 62666822
N-(3-bromo-4-methoxybutyl)-3-phenoxypropanamide
CID 114163410
N-(5-hydroxy-4-methylpentyl)-3-phenoxypropanamide
CID 103862190

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,2-dichloroacetyl)amino]ethyl]-3-phenoxypropanamide?
The IUPAC name of N-[2-[(2,2-dichloroacetyl)amino]ethyl]-3-phenoxypropanamide (CID 108573549) is N-[2-[(2,2-dichloroacetyl)amino]ethyl]-3-phenoxypropanamide.
What is the SMILES notation for N-[2-[(2,2-dichloroacetyl)amino]ethyl]-3-phenoxypropanamide?
The canonical SMILES for N-[2-[(2,2-dichloroacetyl)amino]ethyl]-3-phenoxypropanamide is O=C(CCOc1ccccc1)NCCNC(=O)C(Cl)Cl.
What is the InChIKey of N-[2-[(2,2-dichloroacetyl)amino]ethyl]-3-phenoxypropanamide?
The InChIKey is UPXSJQFXKKZWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O3/c14-12(15)13(19)17-8-7-16-11(18)6-9-20-10-4-2-1-3-5-10/h1-5,12H,6-9H2,(H,16,18)(H,17,19).
What are the key properties of N-[2-[(2,2-dichloroacetyl)amino]ethyl]-3-phenoxypropanamide?
N-[2-[(2,2-dichloroacetyl)amino]ethyl]-3-phenoxypropanamide has a molecular weight of 319.19 g/mol, XLogP of 1.49, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,2-dichloroacetyl)amino]ethyl]-3-phenoxypropanamide is sourced from PubChem (CID 108573549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).