methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl]-N-hydroxycarbamate

C18H21NO5 — CID 129038801

IUPACmethyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl]-N-hydroxycarbamate
SMILESCOC(=O)N(O)c1cccc(CO)c1COc1ccc(C)cc1C
InChIInChI=1S/C18H21NO5/c1-12-7-8-17(13(2)9-12)24-11-15-14(10-20)5-4-6-16(15)19(22)18(21)23-3/h4-9,20,22H,10-11H2,1-3H3
InChIKeyRWKIAHBOZYFLAH-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.34
Rot. Bonds5

About methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl]-N-hydroxycarbamate

methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl]-N-hydroxycarbamate (PubChem CID 129038801) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl]-N-hydroxycarbamate.

Molecular Properties

Compound Namemethyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl]-N-hydroxycarbamate
PubChem CID129038801
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Namemethyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl]-N-hydroxycarbamate
SMILESCOC(=O)N(O)c1cccc(CO)c1COc1ccc(C)cc1C
InChIInChI=1S/C18H21NO5/c1-12-7-8-17(13(2)9-12)24-11-15-14(10-20)5-4-6-16(15)19(22)18(21)23-3/h4-9,20,22H,10-11H2,1-3H3
InChIKeyRWKIAHBOZYFLAH-UHFFFAOYSA-N
XLogP3.34
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-[2-[(2-bromo-4-methylphenoxy)methyl]-3-ethylphenyl]-N-hydroxycarbamate
CID 129038689
N-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl]-N-methylpropanamide
CID 129039032
S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl]-N-ethylcarbamothioate
CID 129039090
methyl N-[2-[(2-bromo-4-methylphenoxy)methyl]-3-ethoxyphenyl]-N-hydroxycarbamate
CID 129038907
methyl N-[2-[(2,4-dimethylphenoxy)methyl]-6-ethenylphenyl]-N-hydroxycarbamate
CID 129040587
methyl N-[3-cyclopropyl-2-[(2-ethyl-4-methylphenoxy)methyl]phenyl]-N-hydroxycarbamate
CID 129038804
methyl N-[3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamate
CID 129038771
methyl N-hydroxy-N-[3-iodo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]carbamate
CID 129038830
methyl N-[3-ethyl-2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-hydroxycarbamate
CID 126587848
methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-(trifluoromethyl)phenyl]-N-hydroxycarbamate
CID 129039628
O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]-N-hydroxycarbamothioate
CID 129038985
methyl N-[2-[(2-chloro-4,5-dimethylphenoxy)methyl]-3-methylphenyl]-N-hydroxycarbamate
CID 129038769

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl]-N-hydroxycarbamate?
The IUPAC name of methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl]-N-hydroxycarbamate (CID 129038801) is methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl]-N-hydroxycarbamate.
What is the SMILES notation for methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl]-N-hydroxycarbamate?
The canonical SMILES for methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl]-N-hydroxycarbamate is COC(=O)N(O)c1cccc(CO)c1COc1ccc(C)cc1C.
What is the InChIKey of methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl]-N-hydroxycarbamate?
The InChIKey is RWKIAHBOZYFLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-12-7-8-17(13(2)9-12)24-11-15-14(10-20)5-4-6-16(15)19(22)18(21)23-3/h4-9,20,22H,10-11H2,1-3H3.
What are the key properties of methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl]-N-hydroxycarbamate?
methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl]-N-hydroxycarbamate has a molecular weight of 331.37 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl]-N-hydroxycarbamate is sourced from PubChem (CID 129038801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).