2-chloro-N-(2,6-diethylphenyl)-N-(1,3-dioxepan-2-ylmethyl)acetamide

C18H26ClNO3 — CID 21403978

IUPAC2-chloro-N-(2,6-diethylphenyl)-N-(1,3-dioxepan-2-ylmethyl)acetamide
SMILESCCc1cccc(CC)c1N(CC1OCCCCO1)C(=O)CCl
InChIInChI=1S/C18H26ClNO3/c1-3-14-8-7-9-15(4-2)18(14)20(16(21)12-19)13-17-22-10-5-6-11-23-17/h7-9,17H,3-6,10-13H2,1-2H3
InChIKeyLRCYYIGNVGQQHT-UHFFFAOYSA-N
MW339.86 g/mol
LogP3.54
Rot. Bonds6

About 2-chloro-N-(2,6-diethylphenyl)-N-(1,3-dioxepan-2-ylmethyl)acetamide

2-chloro-N-(2,6-diethylphenyl)-N-(1,3-dioxepan-2-ylmethyl)acetamide (PubChem CID 21403978) has the molecular formula C18H26ClNO3 and a molecular weight of 339.86 g/mol. Its IUPAC name is 2-chloro-N-(2,6-diethylphenyl)-N-(1,3-dioxepan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-chloro-N-(2,6-diethylphenyl)-N-(1,3-dioxepan-2-ylmethyl)acetamide
PubChem CID21403978
Molecular FormulaC18H26ClNO3
Molecular Weight339.86 g/mol
Exact Mass339.16
IUPAC Name2-chloro-N-(2,6-diethylphenyl)-N-(1,3-dioxepan-2-ylmethyl)acetamide
SMILESCCc1cccc(CC)c1N(CC1OCCCCO1)C(=O)CCl
InChIInChI=1S/C18H26ClNO3/c1-3-14-8-7-9-15(4-2)18(14)20(16(21)12-19)13-17-22-10-5-6-11-23-17/h7-9,17H,3-6,10-13H2,1-2H3
InChIKeyLRCYYIGNVGQQHT-UHFFFAOYSA-N
XLogP3.54
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.86
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(2,6-diethylphenyl)-N-[(4,5-dimethyl-1,3-dioxolan-2-yl)methyl]acetamide
CID 21403992
2-chloro-N-(2,6-diethylphenyl)-N-[(4-ethyl-1,3-dioxolan-2-yl)methyl]acetamide
CID 21403876
2-bromo-N-(2,6-diethylphenyl)-N-(1,3-dioxolan-2-ylmethyl)acetamide
CID 21403940
2-chloro-N-(2,6-diethylphenyl)-N-ethylacetamide
CID 163807844
2-chloro-N-(2,6-diethylphenyl)-N-[(4,6-dimethyl-1,3-dithian-2-yl)methyl]acetamide
CID 21403924
2-chloro-N-[(N-(2-chloroacetyl)-2,6-diethylanilino)methyl]acetamide
CID 154317163
2-chloro-N-(diethoxyphosphorylmethyl)-N-(2,6-diethylphenyl)acetamide
CID 15685142
2-chloro-N-(4-chloro-2-methylphenyl)-N-(1,3-dioxan-2-ylmethyl)acetamide
CID 21403865
2-chloro-N-(2,6-dihexylphenyl)-N-(1,3-dithiolan-2-ylmethyl)acetamide
CID 21403972
N-(2-tert-butyl-6-ethylphenyl)-2-chloro-N-(chloromethyl)acetamide
CID 19873472
2-chloro-N-(2,6-diethylphenyl)-N-(2-phenoxyethyl)acetamide
CID 12769785
N-[[(Z)-but-2-enoxy]methyl]-2-chloro-N-(2,6-diethylphenyl)acetamide
CID 6448437

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2,6-diethylphenyl)-N-(1,3-dioxepan-2-ylmethyl)acetamide?
The IUPAC name of 2-chloro-N-(2,6-diethylphenyl)-N-(1,3-dioxepan-2-ylmethyl)acetamide (CID 21403978) is 2-chloro-N-(2,6-diethylphenyl)-N-(1,3-dioxepan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-chloro-N-(2,6-diethylphenyl)-N-(1,3-dioxepan-2-ylmethyl)acetamide?
The canonical SMILES for 2-chloro-N-(2,6-diethylphenyl)-N-(1,3-dioxepan-2-ylmethyl)acetamide is CCc1cccc(CC)c1N(CC1OCCCCO1)C(=O)CCl.
What is the InChIKey of 2-chloro-N-(2,6-diethylphenyl)-N-(1,3-dioxepan-2-ylmethyl)acetamide?
The InChIKey is LRCYYIGNVGQQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClNO3/c1-3-14-8-7-9-15(4-2)18(14)20(16(21)12-19)13-17-22-10-5-6-11-23-17/h7-9,17H,3-6,10-13H2,1-2H3.
What are the key properties of 2-chloro-N-(2,6-diethylphenyl)-N-(1,3-dioxepan-2-ylmethyl)acetamide?
2-chloro-N-(2,6-diethylphenyl)-N-(1,3-dioxepan-2-ylmethyl)acetamide has a molecular weight of 339.86 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2,6-diethylphenyl)-N-(1,3-dioxepan-2-ylmethyl)acetamide is sourced from PubChem (CID 21403978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).