4-(2-bromo-4-ethylphenoxy)-N-[(E)-pyridin-3-ylmethylideneamino]butanamide

C18H20BrN3O2 — CID 19208240

IUPAC4-(2-bromo-4-ethylphenoxy)-N-[(E)-pyridin-3-ylmethylideneamino]butanamide
SMILESCCc1ccc(OCCCC(=O)N/N=C/c2cccnc2)c(Br)c1
InChIInChI=1S/C18H20BrN3O2/c1-2-14-7-8-17(16(19)11-14)24-10-4-6-18(23)22-21-13-15-5-3-9-20-12-15/h3,5,7-9,11-13H,2,4,6,10H2,1H3,(H,22,23)/b21-13+
InChIKeyIVNGPILCLDRCNH-FYJGNVAPSA-N
MW390.28 g/mol
LogP3.72
Rot. Bonds8

About 4-(2-bromo-4-ethylphenoxy)-N-[(E)-pyridin-3-ylmethylideneamino]butanamide

4-(2-bromo-4-ethylphenoxy)-N-[(E)-pyridin-3-ylmethylideneamino]butanamide (PubChem CID 19208240) has the molecular formula C18H20BrN3O2 and a molecular weight of 390.28 g/mol. Its IUPAC name is 4-(2-bromo-4-ethylphenoxy)-N-[(E)-pyridin-3-ylmethylideneamino]butanamide.

Molecular Properties

Compound Name4-(2-bromo-4-ethylphenoxy)-N-[(E)-pyridin-3-ylmethylideneamino]butanamide
PubChem CID19208240
Molecular FormulaC18H20BrN3O2
Molecular Weight390.28 g/mol
Exact Mass389.07
IUPAC Name4-(2-bromo-4-ethylphenoxy)-N-[(E)-pyridin-3-ylmethylideneamino]butanamide
SMILESCCc1ccc(OCCCC(=O)N/N=C/c2cccnc2)c(Br)c1
InChIInChI=1S/C18H20BrN3O2/c1-2-14-7-8-17(16(19)11-14)24-10-4-6-18(23)22-21-13-15-5-3-9-20-12-15/h3,5,7-9,11-13H,2,4,6,10H2,1H3,(H,22,23)/b21-13+
InChIKeyIVNGPILCLDRCNH-FYJGNVAPSA-N
XLogP3.72
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 53.72
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

4-(2-bromo-4-ethylphenoxy)-N-[(E)-(4-bromophenyl)methylideneamino]butanamide
CID 19208191
4-(2-bromo-4-ethylphenoxy)-N-[(E)-(3,4-dichlorophenyl)methylideneamino]butanamide
CID 19208201
4-(2-bromo-4-ethylphenoxy)-N-[(E)-(4-ethoxyphenyl)methylideneamino]butanamide
CID 19208210
4-(2-bromo-4-ethylphenoxy)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]butanamide
CID 19208220
4-(2-bromo-4-ethylphenoxy)-N-[(E)-(2-ethoxyphenyl)methylideneamino]butanamide
CID 19208224
4-(2-bromo-4-ethylphenoxy)-N-[(E)-(4-hexoxyphenyl)methylideneamino]butanamide
CID 19208259
N,N'-bis(pyridin-3-ylmethylideneamino)pentanediamide
CID 4208581
4-(2-bromo-4-ethylphenoxy)-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanamide
CID 19208237
4-(2-bromo-4-ethylphenoxy)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]butanamide
CID 19208236
4-(2-bromo-4-ethylphenoxy)-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]butanamide
CID 19208235
N-[(Z)-pyridin-3-ylmethylideneamino]dodecanamide
CID 6018184
N-[(Z)-pyridin-3-ylmethylideneamino]decanamide
CID 6008044

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-ethylphenoxy)-N-[(E)-pyridin-3-ylmethylideneamino]butanamide?
The IUPAC name of 4-(2-bromo-4-ethylphenoxy)-N-[(E)-pyridin-3-ylmethylideneamino]butanamide (CID 19208240) is 4-(2-bromo-4-ethylphenoxy)-N-[(E)-pyridin-3-ylmethylideneamino]butanamide.
What is the SMILES notation for 4-(2-bromo-4-ethylphenoxy)-N-[(E)-pyridin-3-ylmethylideneamino]butanamide?
The canonical SMILES for 4-(2-bromo-4-ethylphenoxy)-N-[(E)-pyridin-3-ylmethylideneamino]butanamide is CCc1ccc(OCCCC(=O)N/N=C/c2cccnc2)c(Br)c1.
What is the InChIKey of 4-(2-bromo-4-ethylphenoxy)-N-[(E)-pyridin-3-ylmethylideneamino]butanamide?
The InChIKey is IVNGPILCLDRCNH-FYJGNVAPSA-N. The full InChI is InChI=1S/C18H20BrN3O2/c1-2-14-7-8-17(16(19)11-14)24-10-4-6-18(23)22-21-13-15-5-3-9-20-12-15/h3,5,7-9,11-13H,2,4,6,10H2,1H3,(H,22,23)/b21-13+.
What are the key properties of 4-(2-bromo-4-ethylphenoxy)-N-[(E)-pyridin-3-ylmethylideneamino]butanamide?
4-(2-bromo-4-ethylphenoxy)-N-[(E)-pyridin-3-ylmethylideneamino]butanamide has a molecular weight of 390.28 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-ethylphenoxy)-N-[(E)-pyridin-3-ylmethylideneamino]butanamide is sourced from PubChem (CID 19208240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).