2-imino-1-[2-[(3,4,5-trimethylphenoxy)methyl]phenyl]ethanone

C18H19NO2 — CID 123634687

IUPAC2-imino-1-[2-[(3,4,5-trimethylphenoxy)methyl]phenyl]ethanone
SMILES[H]/N=C/C(=O)c1ccccc1COc1cc(C)c(C)c(C)c1
InChIInChI=1S/C18H19NO2/c1-12-8-16(9-13(2)14(12)3)21-11-15-6-4-5-7-17(15)18(20)10-19/h4-10,19H,11H2,1-3H3/b19-10+
InChIKeyQASMQYGQOATTFJ-VXLYETTFSA-N
MW281.35 g/mol
LogP4.02
Rot. Bonds5

About 2-imino-1-[2-[(3,4,5-trimethylphenoxy)methyl]phenyl]ethanone

2-imino-1-[2-[(3,4,5-trimethylphenoxy)methyl]phenyl]ethanone (PubChem CID 123634687) has the molecular formula C18H19NO2 and a molecular weight of 281.35 g/mol. Its IUPAC name is 2-imino-1-[2-[(3,4,5-trimethylphenoxy)methyl]phenyl]ethanone.

Molecular Properties

Compound Name2-imino-1-[2-[(3,4,5-trimethylphenoxy)methyl]phenyl]ethanone
PubChem CID123634687
Molecular FormulaC18H19NO2
Molecular Weight281.35 g/mol
Exact Mass281.14
IUPAC Name2-imino-1-[2-[(3,4,5-trimethylphenoxy)methyl]phenyl]ethanone
SMILES[H]/N=C/C(=O)c1ccccc1COc1cc(C)c(C)c(C)c1
InChIInChI=1S/C18H19NO2/c1-12-8-16(9-13(2)14(12)3)21-11-15-6-4-5-7-17(15)18(20)10-19/h4-10,19H,11H2,1-3H3/b19-10+
InChIKeyQASMQYGQOATTFJ-VXLYETTFSA-N
XLogP4.02
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-chloro-2-[(2-methylphenoxy)methyl]phenyl]-2-iminoethanone
CID 123319892
2-[(4-bromo-3,5-dimethylphenoxy)methyl]benzoic acid
CID 22687325
1-[2-[(2,6-dimethylphenoxy)methyl]-4-trimethylsilyloxyphenyl]-2-iminoethanone
CID 123386972
2-[(4-bromo-3,5-dimethylphenoxy)methyl]benzamide
CID 107723488
ethyl 2-[2-(2-iminoacetyl)phenoxy]acetate
CID 90857354
2-[2-[(4-bromo-3,5-dimethylphenoxy)methyl]phenyl]acetic acid
CID 107722369
N,N-dimethyl-2-(phenoxymethyl)benzamide
CID 134022314
acetic acid;2-(phenoxymethyl)benzoic acid
CID 154809758
2-[(2-fluoro-3,4,6-trimethylphenoxy)methyl]benzoic acid
CID 118967449
ethyl 2-(phenoxymethyl)benzoate
CID 14674220
2-imino-1-(2-propan-2-yloxyphenyl)ethanone
CID 91538765
1-[3,5-bis[(2-methylphenyl)methoxy]phenyl]ethanone
CID 142213591

Frequently Asked Questions

What is the IUPAC name of 2-imino-1-[2-[(3,4,5-trimethylphenoxy)methyl]phenyl]ethanone?
The IUPAC name of 2-imino-1-[2-[(3,4,5-trimethylphenoxy)methyl]phenyl]ethanone (CID 123634687) is 2-imino-1-[2-[(3,4,5-trimethylphenoxy)methyl]phenyl]ethanone.
What is the SMILES notation for 2-imino-1-[2-[(3,4,5-trimethylphenoxy)methyl]phenyl]ethanone?
The canonical SMILES for 2-imino-1-[2-[(3,4,5-trimethylphenoxy)methyl]phenyl]ethanone is [H]/N=C/C(=O)c1ccccc1COc1cc(C)c(C)c(C)c1.
What is the InChIKey of 2-imino-1-[2-[(3,4,5-trimethylphenoxy)methyl]phenyl]ethanone?
The InChIKey is QASMQYGQOATTFJ-VXLYETTFSA-N. The full InChI is InChI=1S/C18H19NO2/c1-12-8-16(9-13(2)14(12)3)21-11-15-6-4-5-7-17(15)18(20)10-19/h4-10,19H,11H2,1-3H3/b19-10+.
What are the key properties of 2-imino-1-[2-[(3,4,5-trimethylphenoxy)methyl]phenyl]ethanone?
2-imino-1-[2-[(3,4,5-trimethylphenoxy)methyl]phenyl]ethanone has a molecular weight of 281.35 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-1-[2-[(3,4,5-trimethylphenoxy)methyl]phenyl]ethanone is sourced from PubChem (CID 123634687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).