N-(2-chloro-2-phenylethyl)-2,4,6-trimethylbenzamide

C18H20ClNO — CID 114295626

IUPACN-(2-chloro-2-phenylethyl)-2,4,6-trimethylbenzamide
SMILESCc1cc(C)c(C(=O)NCC(Cl)c2ccccc2)c(C)c1
InChIInChI=1S/C18H20ClNO/c1-12-9-13(2)17(14(3)10-12)18(21)20-11-16(19)15-7-5-4-6-8-15/h4-10,16H,11H2,1-3H3,(H,20,21)
InChIKeyPOFGRRJSKQGZON-UHFFFAOYSA-N
MW301.82 g/mol
LogP4.32
Rot. Bonds4

About N-(2-chloro-2-phenylethyl)-2,4,6-trimethylbenzamide

N-(2-chloro-2-phenylethyl)-2,4,6-trimethylbenzamide (PubChem CID 114295626) has the molecular formula C18H20ClNO and a molecular weight of 301.82 g/mol. Its IUPAC name is N-(2-chloro-2-phenylethyl)-2,4,6-trimethylbenzamide.

Molecular Properties

Compound NameN-(2-chloro-2-phenylethyl)-2,4,6-trimethylbenzamide
PubChem CID114295626
Molecular FormulaC18H20ClNO
Molecular Weight301.82 g/mol
Exact Mass301.12
IUPAC NameN-(2-chloro-2-phenylethyl)-2,4,6-trimethylbenzamide
SMILESCc1cc(C)c(C(=O)NCC(Cl)c2ccccc2)c(C)c1
InChIInChI=1S/C18H20ClNO/c1-12-9-13(2)17(14(3)10-12)18(21)20-11-16(19)15-7-5-4-6-8-15/h4-10,16H,11H2,1-3H3,(H,20,21)
InChIKeyPOFGRRJSKQGZON-UHFFFAOYSA-N
XLogP4.32
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxy-2-phenylethyl)-2,4,6-trimethylbenzamide
CID 43416361
N-(2-chloro-2-phenylethyl)-2-fluoro-4-methylbenzamide
CID 114296047
N-(2-chloro-2-phenylethyl)-4-fluoro-3-methylbenzamide
CID 114295622
N-(2-chloro-2-phenylethyl)-2,5-dimethylfuran-3-carboxamide
CID 113271444
N-(2-chloro-2-phenylethyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 113271445
N-(2-chloro-2-phenylethyl)-2-methylpyridine-4-carboxamide
CID 106754192
N-(2-chloro-2-phenylethyl)-2-fluoro-6-methoxybenzamide
CID 114295738
N-(3-hydroxy-2-methylpropyl)-2,4,6-trimethylbenzamide
CID 65031669
N-(2-chloro-2-phenylethyl)-4-methoxybenzamide
CID 114296068
N-(2-chloro-2-phenylethyl)-5-methyl-1H-pyrazole-4-carboxamide
CID 113271434
N-(3,3-difluoro-2-hydroxypropyl)-2,4,6-trimethylbenzamide
CID 103867078
N-(2-chloro-2-phenylethyl)-2-oxo-1H-pyridine-4-carboxamide
CID 114039911

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-2-phenylethyl)-2,4,6-trimethylbenzamide?
The IUPAC name of N-(2-chloro-2-phenylethyl)-2,4,6-trimethylbenzamide (CID 114295626) is N-(2-chloro-2-phenylethyl)-2,4,6-trimethylbenzamide.
What is the SMILES notation for N-(2-chloro-2-phenylethyl)-2,4,6-trimethylbenzamide?
The canonical SMILES for N-(2-chloro-2-phenylethyl)-2,4,6-trimethylbenzamide is Cc1cc(C)c(C(=O)NCC(Cl)c2ccccc2)c(C)c1.
What is the InChIKey of N-(2-chloro-2-phenylethyl)-2,4,6-trimethylbenzamide?
The InChIKey is POFGRRJSKQGZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO/c1-12-9-13(2)17(14(3)10-12)18(21)20-11-16(19)15-7-5-4-6-8-15/h4-10,16H,11H2,1-3H3,(H,20,21).
What are the key properties of N-(2-chloro-2-phenylethyl)-2,4,6-trimethylbenzamide?
N-(2-chloro-2-phenylethyl)-2,4,6-trimethylbenzamide has a molecular weight of 301.82 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-2-phenylethyl)-2,4,6-trimethylbenzamide is sourced from PubChem (CID 114295626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).