2-[4-[[4-(1-adamantyl)phenyl]iminomethyl]-2-bromophenoxy]-1-morpholin-4-ylethanone

C29H33BrN2O3 — CID 126379591

IUPAC2-[4-[[4-(1-adamantyl)phenyl]iminomethyl]-2-bromophenoxy]-1-morpholin-4-ylethanone
SMILESO=C(COc1ccc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1Br)N1CCOCC1
InChIInChI=1S/C29H33BrN2O3/c30-26-14-20(1-6-27(26)35-19-28(33)32-7-9-34-10-8-32)18-31-25-4-2-24(3-5-25)29-15-21-11-22(16-29)13-23(12-21)17-29/h1-6,14,18,21-23H,7-13,15-17,19H2/b31-18+
InChIKeyCUOLGEKRAPEAJW-FDAWAROLSA-N
MW537.50 g/mol
LogP5.91
Rot. Bonds6

About 2-[4-[[4-(1-adamantyl)phenyl]iminomethyl]-2-bromophenoxy]-1-morpholin-4-ylethanone

2-[4-[[4-(1-adamantyl)phenyl]iminomethyl]-2-bromophenoxy]-1-morpholin-4-ylethanone (PubChem CID 126379591) has the molecular formula C29H33BrN2O3 and a molecular weight of 537.50 g/mol. Its IUPAC name is 2-[4-[[4-(1-adamantyl)phenyl]iminomethyl]-2-bromophenoxy]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-[[4-(1-adamantyl)phenyl]iminomethyl]-2-bromophenoxy]-1-morpholin-4-ylethanone
PubChem CID126379591
Molecular FormulaC29H33BrN2O3
Molecular Weight537.50 g/mol
Exact Mass536.17
IUPAC Name2-[4-[[4-(1-adamantyl)phenyl]iminomethyl]-2-bromophenoxy]-1-morpholin-4-ylethanone
SMILESO=C(COc1ccc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1Br)N1CCOCC1
InChIInChI=1S/C29H33BrN2O3/c30-26-14-20(1-6-27(26)35-19-28(33)32-7-9-34-10-8-32)18-31-25-4-2-24(3-5-25)29-15-21-11-22(16-29)13-23(12-21)17-29/h1-6,14,18,21-23H,7-13,15-17,19H2/b31-18+
InChIKeyCUOLGEKRAPEAJW-FDAWAROLSA-N
XLogP5.91
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.50
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-bromo-4-[(4-tert-butylphenyl)iminomethyl]phenoxy]-1-morpholin-4-ylethanone
CID 126375425
2-[2-bromo-4-[[4-(2-methoxyphenoxy)phenyl]iminomethyl]phenoxy]-1-morpholin-4-ylethanone
CID 126382780
3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)benzaldehyde
CID 4288065
2-[2-bromo-4-[(2-bromo-4-methylphenyl)iminomethyl]phenoxy]-1-morpholin-4-ylethanone
CID 126384851
methyl 2-[2-bromo-4-[(4-morpholin-4-ylphenyl)iminomethyl]phenoxy]acetate
CID 1276387
2-[2-bromo-4-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]-1-morpholin-4-ylethanone
CID 126383418
N-[4-(1-adamantyl)phenyl]-1-(3-fluoro-4-morpholin-4-ylphenyl)methanimine
CID 4683800
N-[(Z)-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-4-methylbenzamide
CID 126383669
2-(2-bromo-4-tert-butylphenoxy)-1-morpholin-4-ylethanone
CID 2202684
2-[4-[(4-fluorophenyl)iminomethyl]phenoxy]-1-morpholin-4-ylethanone
CID 5173161
N-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]furan-2-carboxamide
CID 4315941
(5Z)-5-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137168139

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(1-adamantyl)phenyl]iminomethyl]-2-bromophenoxy]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4-[[4-(1-adamantyl)phenyl]iminomethyl]-2-bromophenoxy]-1-morpholin-4-ylethanone (CID 126379591) is 2-[4-[[4-(1-adamantyl)phenyl]iminomethyl]-2-bromophenoxy]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-[[4-(1-adamantyl)phenyl]iminomethyl]-2-bromophenoxy]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-[[4-(1-adamantyl)phenyl]iminomethyl]-2-bromophenoxy]-1-morpholin-4-ylethanone is O=C(COc1ccc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1Br)N1CCOCC1.
What is the InChIKey of 2-[4-[[4-(1-adamantyl)phenyl]iminomethyl]-2-bromophenoxy]-1-morpholin-4-ylethanone?
The InChIKey is CUOLGEKRAPEAJW-FDAWAROLSA-N. The full InChI is InChI=1S/C29H33BrN2O3/c30-26-14-20(1-6-27(26)35-19-28(33)32-7-9-34-10-8-32)18-31-25-4-2-24(3-5-25)29-15-21-11-22(16-29)13-23(12-21)17-29/h1-6,14,18,21-23H,7-13,15-17,19H2/b31-18+.
What are the key properties of 2-[4-[[4-(1-adamantyl)phenyl]iminomethyl]-2-bromophenoxy]-1-morpholin-4-ylethanone?
2-[4-[[4-(1-adamantyl)phenyl]iminomethyl]-2-bromophenoxy]-1-morpholin-4-ylethanone has a molecular weight of 537.50 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(1-adamantyl)phenyl]iminomethyl]-2-bromophenoxy]-1-morpholin-4-ylethanone is sourced from PubChem (CID 126379591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).