2-chloro-N-(2,6-diethyl-3-hexoxyphenyl)-N-[[(E)-ethylideneamino]oxymethyl]acetamide

C21H33ClN2O3 — CID 88847817

IUPAC2-chloro-N-(2,6-diethyl-3-hexoxyphenyl)-N-[[(E)-ethylideneamino]oxymethyl]acetamide
SMILESC/C=N/OCN(C(=O)CCl)c1c(CC)ccc(OCCCCCC)c1CC
InChIInChI=1S/C21H33ClN2O3/c1-5-9-10-11-14-26-19-13-12-17(6-2)21(18(19)7-3)24(20(25)15-22)16-27-23-8-4/h8,12-13H,5-7,9-11,14-16H2,1-4H3/b23-8+
InChIKeyZSIBODLCXLHYQW-LIMNOBDPSA-N
MW396.96 g/mol
LogP5.32
Rot. Bonds13

About 2-chloro-N-(2,6-diethyl-3-hexoxyphenyl)-N-[[(E)-ethylideneamino]oxymethyl]acetamide

2-chloro-N-(2,6-diethyl-3-hexoxyphenyl)-N-[[(E)-ethylideneamino]oxymethyl]acetamide (PubChem CID 88847817) has the molecular formula C21H33ClN2O3 and a molecular weight of 396.96 g/mol. Its IUPAC name is 2-chloro-N-(2,6-diethyl-3-hexoxyphenyl)-N-[[(E)-ethylideneamino]oxymethyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-(2,6-diethyl-3-hexoxyphenyl)-N-[[(E)-ethylideneamino]oxymethyl]acetamide
PubChem CID88847817
Molecular FormulaC21H33ClN2O3
Molecular Weight396.96 g/mol
Exact Mass396.22
IUPAC Name2-chloro-N-(2,6-diethyl-3-hexoxyphenyl)-N-[[(E)-ethylideneamino]oxymethyl]acetamide
SMILESC/C=N/OCN(C(=O)CCl)c1c(CC)ccc(OCCCCCC)c1CC
InChIInChI=1S/C21H33ClN2O3/c1-5-9-10-11-14-26-19-13-12-17(6-2)21(18(19)7-3)24(20(25)15-22)16-27-23-8-4/h8,12-13H,5-7,9-11,14-16H2,1-4H3/b23-8+
InChIKeyZSIBODLCXLHYQW-LIMNOBDPSA-N
XLogP5.32
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.96
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

N-(2-butoxyiminoethyl)-2-chloro-N-(2,6-diethylphenyl)acetamide
CID 88710767
2-chloro-N-(3-ethyl-2,6-dimethylphenyl)-N-[(methylideneamino)oxymethyl]acetamide
CID 88846967
2-ethyl-3-hexoxyphenol
CID 118561746
(4-ethyl-2,3-difluorophenyl) 4-octoxybenzoate
CID 54186196
10-[2-(9-carboxynonyl)-3-hexoxyphenyl]decanoic acid
CID 151006342
2-(4-chlorophenyl)-N-[(Z)-(2-heptoxyphenyl)methylideneamino]acetamide
CID 110515792
1-ethenyl-2-heptadecoxybenzene
CID 139672731
2,3-difluoro-1,4-dihexoxybenzene
CID 125465685
(NZ)-N-[(2-heptoxyphenyl)methylidene]hydroxylamine
CID 112720770
2-(3-methoxy-4-tetradecoxyphenyl)acetyl chloride
CID 19015065
ethyl (E)-3-(2-heptoxyphenyl)prop-2-enoate
CID 69051271
2-ethyl-3-pentoxybenzamide
CID 67228177

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2,6-diethyl-3-hexoxyphenyl)-N-[[(E)-ethylideneamino]oxymethyl]acetamide?
The IUPAC name of 2-chloro-N-(2,6-diethyl-3-hexoxyphenyl)-N-[[(E)-ethylideneamino]oxymethyl]acetamide (CID 88847817) is 2-chloro-N-(2,6-diethyl-3-hexoxyphenyl)-N-[[(E)-ethylideneamino]oxymethyl]acetamide.
What is the SMILES notation for 2-chloro-N-(2,6-diethyl-3-hexoxyphenyl)-N-[[(E)-ethylideneamino]oxymethyl]acetamide?
The canonical SMILES for 2-chloro-N-(2,6-diethyl-3-hexoxyphenyl)-N-[[(E)-ethylideneamino]oxymethyl]acetamide is C/C=N/OCN(C(=O)CCl)c1c(CC)ccc(OCCCCCC)c1CC.
What is the InChIKey of 2-chloro-N-(2,6-diethyl-3-hexoxyphenyl)-N-[[(E)-ethylideneamino]oxymethyl]acetamide?
The InChIKey is ZSIBODLCXLHYQW-LIMNOBDPSA-N. The full InChI is InChI=1S/C21H33ClN2O3/c1-5-9-10-11-14-26-19-13-12-17(6-2)21(18(19)7-3)24(20(25)15-22)16-27-23-8-4/h8,12-13H,5-7,9-11,14-16H2,1-4H3/b23-8+.
What are the key properties of 2-chloro-N-(2,6-diethyl-3-hexoxyphenyl)-N-[[(E)-ethylideneamino]oxymethyl]acetamide?
2-chloro-N-(2,6-diethyl-3-hexoxyphenyl)-N-[[(E)-ethylideneamino]oxymethyl]acetamide has a molecular weight of 396.96 g/mol, XLogP of 5.32, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2,6-diethyl-3-hexoxyphenyl)-N-[[(E)-ethylideneamino]oxymethyl]acetamide is sourced from PubChem (CID 88847817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).