2-(4-bromonaphthalen-1-yl)-N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]acetamide

C27H31BrN2O2 — CID 5009478

IUPAC2-(4-bromonaphthalen-1-yl)-N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]acetamide
SMILESCC(C)(C)c1cc(C=NNC(=O)Cc2ccc(Br)c3ccccc23)cc(C(C)(C)C)c1O
InChIInChI=1S/C27H31BrN2O2/c1-26(2,3)21-13-17(14-22(25(21)32)27(4,5)6)16-29-30-24(31)15-18-11-12-23(28)20-10-8-7-9-19(18)20/h7-14,16,32H,15H2,1-6H3,(H,30,31)
InChIKeySVVVELVMGQVLKR-UHFFFAOYSA-N
MW495.46 g/mol
LogP6.60
Rot. Bonds4

About 2-(4-bromonaphthalen-1-yl)-N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]acetamide

2-(4-bromonaphthalen-1-yl)-N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 5009478) has the molecular formula C27H31BrN2O2 and a molecular weight of 495.46 g/mol. Its IUPAC name is 2-(4-bromonaphthalen-1-yl)-N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-bromonaphthalen-1-yl)-N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]acetamide
PubChem CID5009478
Molecular FormulaC27H31BrN2O2
Molecular Weight495.46 g/mol
Exact Mass494.16
IUPAC Name2-(4-bromonaphthalen-1-yl)-N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]acetamide
SMILESCC(C)(C)c1cc(C=NNC(=O)Cc2ccc(Br)c3ccccc23)cc(C(C)(C)C)c1O
InChIInChI=1S/C27H31BrN2O2/c1-26(2,3)21-13-17(14-22(25(21)32)27(4,5)6)16-29-30-24(31)15-18-11-12-23(28)20-10-8-7-9-19(18)20/h7-14,16,32H,15H2,1-6H3,(H,30,31)
InChIKeySVVVELVMGQVLKR-UHFFFAOYSA-N
XLogP6.60
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.46
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-phenylacetamide
CID 136786095
2-(4-bromonaphthalen-1-yl)-N-[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide
CID 136829443
2-(4-bromonaphthalen-1-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135479555
N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-(4-hydroxyphenyl)acetamide
CID 136789428
2-(4-bromonaphthalen-1-yl)-N-[(Z)-(2-hydroxy-3-methylphenyl)methylideneamino]acetamide
CID 136720663
2-(4-bromonaphthalen-1-yl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 135420112
2-(4-bromonaphthalen-1-yl)-N-[(2,4-dihydroxy-6-methylphenyl)methylideneamino]acetamide
CID 4035780
2-(4-bromonaphthalen-1-yl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 136802210
2-(4-bromonaphthalen-1-yl)-N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 6161024
2-(4-bromonaphthalen-1-yl)-N-[(E)-(5-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide
CID 135479558
N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-bromonaphthalen-1-yl)acetamide
CID 3923797
N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-(2,6-dimethylphenoxy)acetamide
CID 137166773

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromonaphthalen-1-yl)-N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-bromonaphthalen-1-yl)-N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]acetamide (CID 5009478) is 2-(4-bromonaphthalen-1-yl)-N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-bromonaphthalen-1-yl)-N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-bromonaphthalen-1-yl)-N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]acetamide is CC(C)(C)c1cc(C=NNC(=O)Cc2ccc(Br)c3ccccc23)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-(4-bromonaphthalen-1-yl)-N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is SVVVELVMGQVLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BrN2O2/c1-26(2,3)21-13-17(14-22(25(21)32)27(4,5)6)16-29-30-24(31)15-18-11-12-23(28)20-10-8-7-9-19(18)20/h7-14,16,32H,15H2,1-6H3,(H,30,31).
What are the key properties of 2-(4-bromonaphthalen-1-yl)-N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]acetamide?
2-(4-bromonaphthalen-1-yl)-N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 495.46 g/mol, XLogP of 6.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromonaphthalen-1-yl)-N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 5009478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).