4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]butanamide

C27H31BrN2O3 — CID 19208179

IUPAC4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]butanamide
SMILESCCOc1ccc2ccccc2c1/C=N/NC(=O)CCCOc1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C27H31BrN2O3/c1-5-32-24-14-12-19-9-6-7-10-21(19)22(24)18-29-30-26(31)11-8-16-33-25-15-13-20(17-23(25)28)27(2,3)4/h6-7,9-10,12-15,17-18H,5,8,11,16H2,1-4H3,(H,30,31)/b29-18+
InChIKeyGLRJAHNBGOIMLU-RDRPBHBLSA-N
MW511.46 g/mol
LogP6.61
Rot. Bonds9

About 4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]butanamide

4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]butanamide (PubChem CID 19208179) has the molecular formula C27H31BrN2O3 and a molecular weight of 511.46 g/mol. Its IUPAC name is 4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]butanamide.

Molecular Properties

Compound Name4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]butanamide
PubChem CID19208179
Molecular FormulaC27H31BrN2O3
Molecular Weight511.46 g/mol
Exact Mass510.15
IUPAC Name4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]butanamide
SMILESCCOc1ccc2ccccc2c1/C=N/NC(=O)CCCOc1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C27H31BrN2O3/c1-5-32-24-14-12-19-9-6-7-10-21(19)22(24)18-29-30-26(31)11-8-16-33-25-15-13-20(17-23(25)28)27(2,3)4/h6-7,9-10,12-15,17-18H,5,8,11,16H2,1-4H3,(H,30,31)/b29-18+
InChIKeyGLRJAHNBGOIMLU-RDRPBHBLSA-N
XLogP6.61
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.46
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 135588897
4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]butanamide
CID 19208172
2-(2-bromo-4-tert-butylphenoxy)-N-[(2-ethoxyphenyl)methylideneamino]acetamide
CID 4922199
4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(3-chlorophenyl)methylideneamino]butanamide
CID 19208111
2-(2-bromo-4-tert-butylphenoxy)-N-(naphthalen-2-ylmethylideneamino)acetamide
CID 4922186
4-(2-bromo-4-ethylphenoxy)-N-[(E)-(2-ethoxyphenyl)methylideneamino]butanamide
CID 19208224
2-(4-bromophenoxy)-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]acetamide
CID 19190726
N'-[(2-butoxynaphthalen-1-yl)methylideneamino]-N-(2-chlorophenyl)butanediamide
CID 3990640
4-(2-bromo-4-tert-butylphenoxy)-N-phenylbutanamide
CID 19201486
N-(2,3-dimethylphenyl)-N'-[(2-ethoxynaphthalen-1-yl)methylideneamino]butanediamide
CID 4988186
4-(2-bromo-4-tert-butylphenoxy)-N-pentylbutanamide
CID 19201307
N'-[(2-butoxynaphthalen-1-yl)methylideneamino]-N-(4-ethoxyphenyl)propanediamide
CID 3455562

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]butanamide?
The IUPAC name of 4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]butanamide (CID 19208179) is 4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]butanamide.
What is the SMILES notation for 4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]butanamide?
The canonical SMILES for 4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]butanamide is CCOc1ccc2ccccc2c1/C=N/NC(=O)CCCOc1ccc(C(C)(C)C)cc1Br.
What is the InChIKey of 4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]butanamide?
The InChIKey is GLRJAHNBGOIMLU-RDRPBHBLSA-N. The full InChI is InChI=1S/C27H31BrN2O3/c1-5-32-24-14-12-19-9-6-7-10-21(19)22(24)18-29-30-26(31)11-8-16-33-25-15-13-20(17-23(25)28)27(2,3)4/h6-7,9-10,12-15,17-18H,5,8,11,16H2,1-4H3,(H,30,31)/b29-18+.
What are the key properties of 4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]butanamide?
4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]butanamide has a molecular weight of 511.46 g/mol, XLogP of 6.61, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]butanamide is sourced from PubChem (CID 19208179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).