2-(1-bromonaphthalen-2-yl)oxy-N-[(2-prop-2-enoxynaphthalen-1-yl)methylideneamino]butanamide

C28H25BrN2O3 — CID 3658424

IUPAC2-(1-bromonaphthalen-2-yl)oxy-N-[(2-prop-2-enoxynaphthalen-1-yl)methylideneamino]butanamide
SMILESC=CCOc1ccc2ccccc2c1C=NNC(=O)C(CC)Oc1ccc2ccccc2c1Br
InChIInChI=1S/C28H25BrN2O3/c1-3-17-33-25-15-13-19-9-5-7-11-21(19)23(25)18-30-31-28(32)24(4-2)34-26-16-14-20-10-6-8-12-22(20)27(26)29/h3,5-16,18,24H,1,4,17H2,2H3,(H,31,32)
InChIKeyMEYOTLHAJBSCRD-UHFFFAOYSA-N
MW517.42 g/mol
LogP6.63
Rot. Bonds9

About 2-(1-bromonaphthalen-2-yl)oxy-N-[(2-prop-2-enoxynaphthalen-1-yl)methylideneamino]butanamide

2-(1-bromonaphthalen-2-yl)oxy-N-[(2-prop-2-enoxynaphthalen-1-yl)methylideneamino]butanamide (PubChem CID 3658424) has the molecular formula C28H25BrN2O3 and a molecular weight of 517.42 g/mol. Its IUPAC name is 2-(1-bromonaphthalen-2-yl)oxy-N-[(2-prop-2-enoxynaphthalen-1-yl)methylideneamino]butanamide.

Molecular Properties

Compound Name2-(1-bromonaphthalen-2-yl)oxy-N-[(2-prop-2-enoxynaphthalen-1-yl)methylideneamino]butanamide
PubChem CID3658424
Molecular FormulaC28H25BrN2O3
Molecular Weight517.42 g/mol
Exact Mass516.10
IUPAC Name2-(1-bromonaphthalen-2-yl)oxy-N-[(2-prop-2-enoxynaphthalen-1-yl)methylideneamino]butanamide
SMILESC=CCOc1ccc2ccccc2c1C=NNC(=O)C(CC)Oc1ccc2ccccc2c1Br
InChIInChI=1S/C28H25BrN2O3/c1-3-17-33-25-15-13-19-9-5-7-11-21(19)23(25)18-30-31-28(32)24(4-2)34-26-16-14-20-10-6-8-12-22(20)27(26)29/h3,5-16,18,24H,1,4,17H2,2H3,(H,31,32)
InChIKeyMEYOTLHAJBSCRD-UHFFFAOYSA-N
XLogP6.63
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.42
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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
(2R)-2-(1-bromonaphthalen-2-yl)oxy-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]butanamide
CID 29057172
(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
[4-[[2-(1-bromonaphthalen-2-yl)oxybutanoylhydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5116522
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(1-bromonaphthalen-2-yl)oxybutanamide
CID 135620078
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
[[2-(2-methoxyethoxy)naphthalen-1-yl]methylideneamino]thiourea
CID 168535833
N'-[(Z)-(2-propoxynaphthalen-1-yl)methylideneamino]oxamide
CID 9120788
4-bromo-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-1H-pyrrole-2-carboxamide
CID 8983110
2-(2-bromo-4-methylphenoxy)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
CID 135412132

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromonaphthalen-2-yl)oxy-N-[(2-prop-2-enoxynaphthalen-1-yl)methylideneamino]butanamide?
The IUPAC name of 2-(1-bromonaphthalen-2-yl)oxy-N-[(2-prop-2-enoxynaphthalen-1-yl)methylideneamino]butanamide (CID 3658424) is 2-(1-bromonaphthalen-2-yl)oxy-N-[(2-prop-2-enoxynaphthalen-1-yl)methylideneamino]butanamide.
What is the SMILES notation for 2-(1-bromonaphthalen-2-yl)oxy-N-[(2-prop-2-enoxynaphthalen-1-yl)methylideneamino]butanamide?
The canonical SMILES for 2-(1-bromonaphthalen-2-yl)oxy-N-[(2-prop-2-enoxynaphthalen-1-yl)methylideneamino]butanamide is C=CCOc1ccc2ccccc2c1C=NNC(=O)C(CC)Oc1ccc2ccccc2c1Br.
What is the InChIKey of 2-(1-bromonaphthalen-2-yl)oxy-N-[(2-prop-2-enoxynaphthalen-1-yl)methylideneamino]butanamide?
The InChIKey is MEYOTLHAJBSCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrN2O3/c1-3-17-33-25-15-13-19-9-5-7-11-21(19)23(25)18-30-31-28(32)24(4-2)34-26-16-14-20-10-6-8-12-22(20)27(26)29/h3,5-16,18,24H,1,4,17H2,2H3,(H,31,32).
What are the key properties of 2-(1-bromonaphthalen-2-yl)oxy-N-[(2-prop-2-enoxynaphthalen-1-yl)methylideneamino]butanamide?
2-(1-bromonaphthalen-2-yl)oxy-N-[(2-prop-2-enoxynaphthalen-1-yl)methylideneamino]butanamide has a molecular weight of 517.42 g/mol, XLogP of 6.63, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromonaphthalen-2-yl)oxy-N-[(2-prop-2-enoxynaphthalen-1-yl)methylideneamino]butanamide is sourced from PubChem (CID 3658424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).