N-[[2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]hydroxylamine

C21H27NO4 — CID 20993969

IUPACN-[[2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]hydroxylamine
SMILESCOc1cccc(C=NO)c1OCCOc1ccc(C)cc1C(C)(C)C
InChIInChI=1S/C21H27NO4/c1-15-9-10-18(17(13-15)21(2,3)4)25-11-12-26-20-16(14-22-23)7-6-8-19(20)24-5/h6-10,13-14,23H,11-12H2,1-5H3
InChIKeyRYOBTPOAOGQVBX-UHFFFAOYSA-N
MW357.45 g/mol
LogP4.57
Rot. Bonds7

About N-[[2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]hydroxylamine

N-[[2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]hydroxylamine (PubChem CID 20993969) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is N-[[2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]hydroxylamine.

Molecular Properties

Compound NameN-[[2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]hydroxylamine
PubChem CID20993969
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC NameN-[[2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]hydroxylamine
SMILESCOc1cccc(C=NO)c1OCCOc1ccc(C)cc1C(C)(C)C
InChIInChI=1S/C21H27NO4/c1-15-9-10-18(17(13-15)21(2,3)4)25-11-12-26-20-16(14-22-23)7-6-8-19(20)24-5/h6-10,13-14,23H,11-12H2,1-5H3
InChIKeyRYOBTPOAOGQVBX-UHFFFAOYSA-N
XLogP4.57
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[2-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]hydroxylamine
CID 20987624
(NE)-N-[[2-[2-(3,5-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]hydroxylamine
CID 42337499
N-[[3-methoxy-2-(2-phenoxyethoxy)phenyl]methylidene]hydroxylamine
CID 22682151
(NE)-N-[(2-ethoxy-3-methoxyphenyl)methylidene]hydroxylamine
CID 23722991
N-[[2-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine
CID 20989546
(NE)-N-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]hydroxylamine
CID 10104391
(NE)-N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydroxylamine
CID 42302807
2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-methoxybenzaldehyde
CID 20990983
N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydroxylamine
CID 22680932
N-[[5-bromo-3-methoxy-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]hydroxylamine
CID 22687784
2-tert-butyl-1-methoxy-4-methylbenzene;1,3-ditert-butyl-2-methoxybenzene
CID 143390166
N-[[2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydroxylamine
CID 22680693

Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]hydroxylamine?
The IUPAC name of N-[[2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]hydroxylamine (CID 20993969) is N-[[2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]hydroxylamine.
What is the SMILES notation for N-[[2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]hydroxylamine?
The canonical SMILES for N-[[2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]hydroxylamine is COc1cccc(C=NO)c1OCCOc1ccc(C)cc1C(C)(C)C.
What is the InChIKey of N-[[2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]hydroxylamine?
The InChIKey is RYOBTPOAOGQVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-15-9-10-18(17(13-15)21(2,3)4)25-11-12-26-20-16(14-22-23)7-6-8-19(20)24-5/h6-10,13-14,23H,11-12H2,1-5H3.
What are the key properties of N-[[2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]hydroxylamine?
N-[[2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]hydroxylamine has a molecular weight of 357.45 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]hydroxylamine is sourced from PubChem (CID 20993969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).