4-(2-bromo-4-ethylphenoxy)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]butanamide

C22H27BrN2O2 — CID 19208220

IUPAC4-(2-bromo-4-ethylphenoxy)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]butanamide
SMILESCCc1ccc(OCCCC(=O)N/N=C/c2ccc(C(C)C)cc2)c(Br)c1
InChIInChI=1S/C22H27BrN2O2/c1-4-17-9-12-21(20(23)14-17)27-13-5-6-22(26)25-24-15-18-7-10-19(11-8-18)16(2)3/h7-12,14-16H,4-6,13H2,1-3H3,(H,25,26)/b24-15+
InChIKeyKVYKTXISRCHTTB-BUVRLJJBSA-N
MW431.37 g/mol
LogP5.44
Rot. Bonds9

About 4-(2-bromo-4-ethylphenoxy)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]butanamide

4-(2-bromo-4-ethylphenoxy)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]butanamide (PubChem CID 19208220) has the molecular formula C22H27BrN2O2 and a molecular weight of 431.37 g/mol. Its IUPAC name is 4-(2-bromo-4-ethylphenoxy)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]butanamide.

Molecular Properties

Compound Name4-(2-bromo-4-ethylphenoxy)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]butanamide
PubChem CID19208220
Molecular FormulaC22H27BrN2O2
Molecular Weight431.37 g/mol
Exact Mass430.13
IUPAC Name4-(2-bromo-4-ethylphenoxy)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]butanamide
SMILESCCc1ccc(OCCCC(=O)N/N=C/c2ccc(C(C)C)cc2)c(Br)c1
InChIInChI=1S/C22H27BrN2O2/c1-4-17-9-12-21(20(23)14-17)27-13-5-6-22(26)25-24-15-18-7-10-19(11-8-18)16(2)3/h7-12,14-16H,4-6,13H2,1-3H3,(H,25,26)/b24-15+
InChIKeyKVYKTXISRCHTTB-BUVRLJJBSA-N
XLogP5.44
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.37
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-(4-ethoxyphenyl)methylideneamino]butanamide
CID 19208210
4-(2-bromo-4-ethylphenoxy)-N-[(E)-(3,4-dichlorophenyl)methylideneamino]butanamide
CID 19208201
4-(2-bromo-4-ethylphenoxy)-N-[(E)-(4-hexoxyphenyl)methylideneamino]butanamide
CID 19208259
4-(2-bromo-4-ethylphenoxy)-N-[(E)-pyridin-3-ylmethylideneamino]butanamide
CID 19208240
4-(2-bromo-4-ethylphenoxy)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]butanamide
CID 19208236
4-(2-bromo-4-ethylphenoxy)-N-[(E)-(2-ethoxyphenyl)methylideneamino]butanamide
CID 19208224
4-(2-bromo-4-ethylphenoxy)-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanamide
CID 19208237
2-(2-bromo-4-ethylphenoxy)-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 135588989
4-(2-bromo-4-ethylphenoxy)-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]butanamide
CID 19208235
2-(2-bromo-4-ethylphenoxy)-N-[(4-ethoxyphenyl)methylideneamino]acetamide
CID 4628409
2-(2-bromo-4-ethylphenoxy)-N-[[4-(dimethylamino)phenyl]methylideneamino]acetamide
CID 4627721

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-ethylphenoxy)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]butanamide?
The IUPAC name of 4-(2-bromo-4-ethylphenoxy)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]butanamide (CID 19208220) is 4-(2-bromo-4-ethylphenoxy)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]butanamide.
What is the SMILES notation for 4-(2-bromo-4-ethylphenoxy)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]butanamide?
The canonical SMILES for 4-(2-bromo-4-ethylphenoxy)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]butanamide is CCc1ccc(OCCCC(=O)N/N=C/c2ccc(C(C)C)cc2)c(Br)c1.
What is the InChIKey of 4-(2-bromo-4-ethylphenoxy)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]butanamide?
The InChIKey is KVYKTXISRCHTTB-BUVRLJJBSA-N. The full InChI is InChI=1S/C22H27BrN2O2/c1-4-17-9-12-21(20(23)14-17)27-13-5-6-22(26)25-24-15-18-7-10-19(11-8-18)16(2)3/h7-12,14-16H,4-6,13H2,1-3H3,(H,25,26)/b24-15+.
What are the key properties of 4-(2-bromo-4-ethylphenoxy)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]butanamide?
4-(2-bromo-4-ethylphenoxy)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]butanamide has a molecular weight of 431.37 g/mol, XLogP of 5.44, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-ethylphenoxy)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]butanamide is sourced from PubChem (CID 19208220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).