2-chloro-N-(2,2-dimethoxyethyl)-N-(2-methyl-1-phenylprop-1-enyl)acetamide

C16H22ClNO3 — CID 15137851

IUPAC2-chloro-N-(2,2-dimethoxyethyl)-N-(2-methyl-1-phenylprop-1-enyl)acetamide
SMILESCOC(CN(C(=O)CCl)C(=C(C)C)c1ccccc1)OC
InChIInChI=1S/C16H22ClNO3/c1-12(2)16(13-8-6-5-7-9-13)18(14(19)10-17)11-15(20-3)21-4/h5-9,15H,10-11H2,1-4H3
InChIKeyNJEAHALQJAGMBZ-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.12
Rot. Bonds7

About 2-chloro-N-(2,2-dimethoxyethyl)-N-(2-methyl-1-phenylprop-1-enyl)acetamide

2-chloro-N-(2,2-dimethoxyethyl)-N-(2-methyl-1-phenylprop-1-enyl)acetamide (PubChem CID 15137851) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is 2-chloro-N-(2,2-dimethoxyethyl)-N-(2-methyl-1-phenylprop-1-enyl)acetamide.

Molecular Properties

Compound Name2-chloro-N-(2,2-dimethoxyethyl)-N-(2-methyl-1-phenylprop-1-enyl)acetamide
PubChem CID15137851
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Name2-chloro-N-(2,2-dimethoxyethyl)-N-(2-methyl-1-phenylprop-1-enyl)acetamide
SMILESCOC(CN(C(=O)CCl)C(=C(C)C)c1ccccc1)OC
InChIInChI=1S/C16H22ClNO3/c1-12(2)16(13-8-6-5-7-9-13)18(14(19)10-17)11-15(20-3)21-4/h5-9,15H,10-11H2,1-4H3
InChIKeyNJEAHALQJAGMBZ-UHFFFAOYSA-N
XLogP3.12
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2,2-dimethoxyethyl)-N-(2-methyl-1-phenylprop-1-enyl)acetamide?
The IUPAC name of 2-chloro-N-(2,2-dimethoxyethyl)-N-(2-methyl-1-phenylprop-1-enyl)acetamide (CID 15137851) is 2-chloro-N-(2,2-dimethoxyethyl)-N-(2-methyl-1-phenylprop-1-enyl)acetamide.
What is the SMILES notation for 2-chloro-N-(2,2-dimethoxyethyl)-N-(2-methyl-1-phenylprop-1-enyl)acetamide?
The canonical SMILES for 2-chloro-N-(2,2-dimethoxyethyl)-N-(2-methyl-1-phenylprop-1-enyl)acetamide is COC(CN(C(=O)CCl)C(=C(C)C)c1ccccc1)OC.
What is the InChIKey of 2-chloro-N-(2,2-dimethoxyethyl)-N-(2-methyl-1-phenylprop-1-enyl)acetamide?
The InChIKey is NJEAHALQJAGMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-12(2)16(13-8-6-5-7-9-13)18(14(19)10-17)11-15(20-3)21-4/h5-9,15H,10-11H2,1-4H3.
What are the key properties of 2-chloro-N-(2,2-dimethoxyethyl)-N-(2-methyl-1-phenylprop-1-enyl)acetamide?
2-chloro-N-(2,2-dimethoxyethyl)-N-(2-methyl-1-phenylprop-1-enyl)acetamide has a molecular weight of 311.81 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2,2-dimethoxyethyl)-N-(2-methyl-1-phenylprop-1-enyl)acetamide is sourced from PubChem (CID 15137851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).