(2R)-2-(1-bromonaphthalen-2-yl)oxy-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]butanamide

C24H25BrN2O2 — CID 29057172

IUPAC(2R)-2-(1-bromonaphthalen-2-yl)oxy-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]butanamide
SMILESCC[C@@H](Oc1ccc2ccccc2c1Br)C(=O)N/N=C\c1c(C)cc(C)cc1C
InChIInChI=1S/C24H25BrN2O2/c1-5-21(29-22-11-10-18-8-6-7-9-19(18)23(22)25)24(28)27-26-14-20-16(3)12-15(2)13-17(20)4/h6-14,21H,5H2,1-4H3,(H,27,28)/b26-14-/t21-/m1/s1
InChIKeyOINCUUNHNWFIIU-WZRHPCBOSA-N
MW453.38 g/mol
LogP5.84
Rot. Bonds6

About (2R)-2-(1-bromonaphthalen-2-yl)oxy-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]butanamide

(2R)-2-(1-bromonaphthalen-2-yl)oxy-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]butanamide (PubChem CID 29057172) has the molecular formula C24H25BrN2O2 and a molecular weight of 453.38 g/mol. Its IUPAC name is (2R)-2-(1-bromonaphthalen-2-yl)oxy-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]butanamide.

Molecular Properties

Compound Name(2R)-2-(1-bromonaphthalen-2-yl)oxy-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]butanamide
PubChem CID29057172
Molecular FormulaC24H25BrN2O2
Molecular Weight453.38 g/mol
Exact Mass452.11
IUPAC Name(2R)-2-(1-bromonaphthalen-2-yl)oxy-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]butanamide
SMILESCC[C@@H](Oc1ccc2ccccc2c1Br)C(=O)N/N=C\c1c(C)cc(C)cc1C
InChIInChI=1S/C24H25BrN2O2/c1-5-21(29-22-11-10-18-8-6-7-9-19(18)23(22)25)24(28)27-26-14-20-16(3)12-15(2)13-17(20)4/h6-14,21H,5H2,1-4H3,(H,27,28)/b26-14-/t21-/m1/s1
InChIKeyOINCUUNHNWFIIU-WZRHPCBOSA-N
XLogP5.84
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.38
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(1-bromonaphthalen-2-yl)oxy-N-[(2-prop-2-enoxynaphthalen-1-yl)methylideneamino]butanamide
CID 129439459
2-(1-bromonaphthalen-2-yl)oxy-N-[(2-prop-2-enoxynaphthalen-1-yl)methylideneamino]butanamide
CID 3658424
(2S)-2-(1-bromonaphthalen-2-yl)oxy-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]butanamide
CID 29057178
(2S)-2-(1-bromonaphthalen-2-yl)oxy-N-[[(Z)-3-phenylprop-2-enylidene]amino]butanamide
CID 129438641
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(1-bromonaphthalen-2-yl)oxybutanamide
CID 135620078
[4-[[2-(1-bromonaphthalen-2-yl)oxybutanoylhydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5116522
2-(2-bromo-4-methylphenoxy)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
CID 135412132
(2R)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)propanamide
CID 136794166
N'-[2-(1-bromonaphthalen-2-yl)oxyacetyl]-2-(3-methylphenoxy)butanehydrazide
CID 4928719
N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 5334451
(2S)-N-[(2-ethoxynaphthalen-1-yl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 871144
[1-[(E)-[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
CID 45054712

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1-bromonaphthalen-2-yl)oxy-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]butanamide?
The IUPAC name of (2R)-2-(1-bromonaphthalen-2-yl)oxy-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]butanamide (CID 29057172) is (2R)-2-(1-bromonaphthalen-2-yl)oxy-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]butanamide.
What is the SMILES notation for (2R)-2-(1-bromonaphthalen-2-yl)oxy-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]butanamide?
The canonical SMILES for (2R)-2-(1-bromonaphthalen-2-yl)oxy-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]butanamide is CC[C@@H](Oc1ccc2ccccc2c1Br)C(=O)N/N=C\c1c(C)cc(C)cc1C.
What is the InChIKey of (2R)-2-(1-bromonaphthalen-2-yl)oxy-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]butanamide?
The InChIKey is OINCUUNHNWFIIU-WZRHPCBOSA-N. The full InChI is InChI=1S/C24H25BrN2O2/c1-5-21(29-22-11-10-18-8-6-7-9-19(18)23(22)25)24(28)27-26-14-20-16(3)12-15(2)13-17(20)4/h6-14,21H,5H2,1-4H3,(H,27,28)/b26-14-/t21-/m1/s1.
What are the key properties of (2R)-2-(1-bromonaphthalen-2-yl)oxy-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]butanamide?
(2R)-2-(1-bromonaphthalen-2-yl)oxy-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]butanamide has a molecular weight of 453.38 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1-bromonaphthalen-2-yl)oxy-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]butanamide is sourced from PubChem (CID 29057172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).