N-[2-tert-butyl-6-[(4-methylphenoxy)methyl]phenyl]-2-chloro-N-methylacetamide

C21H26ClNO2 — CID 12818247

IUPACN-[2-tert-butyl-6-[(4-methylphenoxy)methyl]phenyl]-2-chloro-N-methylacetamide
SMILESCc1ccc(OCc2cccc(C(C)(C)C)c2N(C)C(=O)CCl)cc1
InChIInChI=1S/C21H26ClNO2/c1-15-9-11-17(12-10-15)25-14-16-7-6-8-18(21(2,3)4)20(16)23(5)19(24)13-22/h6-12H,13-14H2,1-5H3
InChIKeyFHNKKEVYQGFSFV-UHFFFAOYSA-N
MW359.90 g/mol
LogP5.07
Rot. Bonds5

About N-[2-tert-butyl-6-[(4-methylphenoxy)methyl]phenyl]-2-chloro-N-methylacetamide

N-[2-tert-butyl-6-[(4-methylphenoxy)methyl]phenyl]-2-chloro-N-methylacetamide (PubChem CID 12818247) has the molecular formula C21H26ClNO2 and a molecular weight of 359.90 g/mol. Its IUPAC name is N-[2-tert-butyl-6-[(4-methylphenoxy)methyl]phenyl]-2-chloro-N-methylacetamide.

Molecular Properties

Compound NameN-[2-tert-butyl-6-[(4-methylphenoxy)methyl]phenyl]-2-chloro-N-methylacetamide
PubChem CID12818247
Molecular FormulaC21H26ClNO2
Molecular Weight359.90 g/mol
Exact Mass359.17
IUPAC NameN-[2-tert-butyl-6-[(4-methylphenoxy)methyl]phenyl]-2-chloro-N-methylacetamide
SMILESCc1ccc(OCc2cccc(C(C)(C)C)c2N(C)C(=O)CCl)cc1
InChIInChI=1S/C21H26ClNO2/c1-15-9-11-17(12-10-15)25-14-16-7-6-8-18(21(2,3)4)20(16)23(5)19(24)13-22/h6-12H,13-14H2,1-5H3
InChIKeyFHNKKEVYQGFSFV-UHFFFAOYSA-N
XLogP5.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.90
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-tert-butyl-6-ethylphenyl)-2-chloro-N-(chloromethyl)acetamide
CID 19873472
methyl N-[2-[(4-methylphenoxy)methyl]phenyl]-N-prop-2-ynylcarbamate
CID 20667584
3-fluoro-4-[(4-methylphenoxy)methyl]benzoic acid
CID 63073092
N-(2-tert-butylphenyl)-2-chloro-N-(methoxymethyl)acetamide
CID 20561480
ethyl 2-hydroxy-2-[4-[(2-methylphenyl)methoxy]phenyl]propanoate
CID 54001053
2-[(4-tert-butylphenoxy)methyl]-1,4-dimethylbenzene
CID 60627982
4-[(2,4-dimethylphenyl)methoxy]benzoic acid
CID 131881242
N,N-dimethyl-4-[5-[(4-methylphenoxy)methyl]naphthalen-1-yl]aniline
CID 101009009
2-chloro-N-(4-methoxyphenyl)-N-methylacetamide
CID 4714233
1-[3-[(4-methylphenoxy)methyl]naphthalen-2-yl]ethanone
CID 53343990
N-(2-tert-butylphenyl)-2-chloro-N-(chloromethyl)acetamide
CID 54038118
4-[(4-methylphenoxy)methyl]-N-[2-(trifluoromethyl)phenyl]benzamide
CID 3304613

Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butyl-6-[(4-methylphenoxy)methyl]phenyl]-2-chloro-N-methylacetamide?
The IUPAC name of N-[2-tert-butyl-6-[(4-methylphenoxy)methyl]phenyl]-2-chloro-N-methylacetamide (CID 12818247) is N-[2-tert-butyl-6-[(4-methylphenoxy)methyl]phenyl]-2-chloro-N-methylacetamide.
What is the SMILES notation for N-[2-tert-butyl-6-[(4-methylphenoxy)methyl]phenyl]-2-chloro-N-methylacetamide?
The canonical SMILES for N-[2-tert-butyl-6-[(4-methylphenoxy)methyl]phenyl]-2-chloro-N-methylacetamide is Cc1ccc(OCc2cccc(C(C)(C)C)c2N(C)C(=O)CCl)cc1.
What is the InChIKey of N-[2-tert-butyl-6-[(4-methylphenoxy)methyl]phenyl]-2-chloro-N-methylacetamide?
The InChIKey is FHNKKEVYQGFSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClNO2/c1-15-9-11-17(12-10-15)25-14-16-7-6-8-18(21(2,3)4)20(16)23(5)19(24)13-22/h6-12H,13-14H2,1-5H3.
What are the key properties of N-[2-tert-butyl-6-[(4-methylphenoxy)methyl]phenyl]-2-chloro-N-methylacetamide?
N-[2-tert-butyl-6-[(4-methylphenoxy)methyl]phenyl]-2-chloro-N-methylacetamide has a molecular weight of 359.90 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-tert-butyl-6-[(4-methylphenoxy)methyl]phenyl]-2-chloro-N-methylacetamide is sourced from PubChem (CID 12818247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).