N-[2-(2,4,6-trichlorophenoxy)ethyl]oxane-3-carboxamide

C14H16Cl3NO3 — CID 75424722

IUPACN-[2-(2,4,6-trichlorophenoxy)ethyl]oxane-3-carboxamide
SMILESO=C(NCCOc1c(Cl)cc(Cl)cc1Cl)C1CCCOC1
InChIInChI=1S/C14H16Cl3NO3/c15-10-6-11(16)13(12(17)7-10)21-5-3-18-14(19)9-2-1-4-20-8-9/h6-7,9H,1-5,8H2,(H,18,19)
InChIKeyLTMQBGJUWORCQW-UHFFFAOYSA-N
MW352.65 g/mol
LogP3.57
Rot. Bonds5

About N-[2-(2,4,6-trichlorophenoxy)ethyl]oxane-3-carboxamide

N-[2-(2,4,6-trichlorophenoxy)ethyl]oxane-3-carboxamide (PubChem CID 75424722) has the molecular formula C14H16Cl3NO3 and a molecular weight of 352.65 g/mol. Its IUPAC name is N-[2-(2,4,6-trichlorophenoxy)ethyl]oxane-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2,4,6-trichlorophenoxy)ethyl]oxane-3-carboxamide
PubChem CID75424722
Molecular FormulaC14H16Cl3NO3
Molecular Weight352.65 g/mol
Exact Mass351.02
IUPAC NameN-[2-(2,4,6-trichlorophenoxy)ethyl]oxane-3-carboxamide
SMILESO=C(NCCOc1c(Cl)cc(Cl)cc1Cl)C1CCCOC1
InChIInChI=1S/C14H16Cl3NO3/c15-10-6-11(16)13(12(17)7-10)21-5-3-18-14(19)9-2-1-4-20-8-9/h6-7,9H,1-5,8H2,(H,18,19)
InChIKeyLTMQBGJUWORCQW-UHFFFAOYSA-N
XLogP3.57
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.65
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-(2,4,6-trichlorophenoxy)ethyl]oxane-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(oxane-3-carbonylamino)ethoxy]acetic acid
CID 79457821
N-(3-amino-3-sulfanylidenepropyl)oxane-3-carboxamide
CID 63014889
N-[2-(2-methylprop-2-enoxy)ethyl]oxane-3-carboxamide
CID 115700210
N-[2-(4-aminocyclohexyl)oxyethyl]oxane-3-carboxamide
CID 63869806
N-(2-piperidin-4-yloxyethyl)oxane-3-carboxamide
CID 55251624
N-(cyclopentylmethyl)-2-(2,4,6-trichlorophenoxy)ethanamine
CID 63505531
N-(4-iodobutyl)oxane-3-carboxamide
CID 106846215
(3S)-N-[2-(2-cyclopropylpyrimidin-5-yl)ethyl]oxane-3-carboxamide
CID 164629625
N-[2-(1H-indol-3-yl)ethyl]oxane-3-carboxamide
CID 110853395
4-[2-(oxane-3-carbonylamino)ethyl]benzenesulfonyl chloride
CID 63011176
(3-chloro-4,5-dimethoxyphenyl)-(oxan-3-yl)methanone
CID 107135869
(3R)-N-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethyl]morpholine-3-carboxamide
CID 124698235

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4,6-trichlorophenoxy)ethyl]oxane-3-carboxamide?
The IUPAC name of N-[2-(2,4,6-trichlorophenoxy)ethyl]oxane-3-carboxamide (CID 75424722) is N-[2-(2,4,6-trichlorophenoxy)ethyl]oxane-3-carboxamide.
What is the SMILES notation for N-[2-(2,4,6-trichlorophenoxy)ethyl]oxane-3-carboxamide?
The canonical SMILES for N-[2-(2,4,6-trichlorophenoxy)ethyl]oxane-3-carboxamide is O=C(NCCOc1c(Cl)cc(Cl)cc1Cl)C1CCCOC1.
What is the InChIKey of N-[2-(2,4,6-trichlorophenoxy)ethyl]oxane-3-carboxamide?
The InChIKey is LTMQBGJUWORCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl3NO3/c15-10-6-11(16)13(12(17)7-10)21-5-3-18-14(19)9-2-1-4-20-8-9/h6-7,9H,1-5,8H2,(H,18,19).
What are the key properties of N-[2-(2,4,6-trichlorophenoxy)ethyl]oxane-3-carboxamide?
N-[2-(2,4,6-trichlorophenoxy)ethyl]oxane-3-carboxamide has a molecular weight of 352.65 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4,6-trichlorophenoxy)ethyl]oxane-3-carboxamide is sourced from PubChem (CID 75424722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).