2-(4-bromo-2-methylphenoxy)-N-[(Z)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]acetamide

C19H23BrN2O2 — CID 5433075

IUPAC2-(4-bromo-2-methylphenoxy)-N-[(Z)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]acetamide
SMILESC=C(C)[C@@H]1CC=C(C)/C(=N\NC(=O)COc2ccc(Br)cc2C)C1
InChIInChI=1S/C19H23BrN2O2/c1-12(2)15-6-5-13(3)17(10-15)21-22-19(23)11-24-18-8-7-16(20)9-14(18)4/h5,7-9,15H,1,6,10-11H2,2-4H3,(H,22,23)/b21-17-/t15-/m1/s1
InChIKeyMMOYSKQWQBVXNT-OVFHLDOESA-N
MW391.31 g/mol
LogP4.54
Rot. Bonds5

About 2-(4-bromo-2-methylphenoxy)-N-[(Z)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]acetamide

2-(4-bromo-2-methylphenoxy)-N-[(Z)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]acetamide (PubChem CID 5433075) has the molecular formula C19H23BrN2O2 and a molecular weight of 391.31 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenoxy)-N-[(Z)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenoxy)-N-[(Z)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]acetamide
PubChem CID5433075
Molecular FormulaC19H23BrN2O2
Molecular Weight391.31 g/mol
Exact Mass390.09
IUPAC Name2-(4-bromo-2-methylphenoxy)-N-[(Z)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]acetamide
SMILESC=C(C)[C@@H]1CC=C(C)/C(=N\NC(=O)COc2ccc(Br)cc2C)C1
InChIInChI=1S/C19H23BrN2O2/c1-12(2)15-6-5-13(3)17(10-15)21-22-19(23)11-24-18-8-7-16(20)9-14(18)4/h5,7-9,15H,1,6,10-11H2,2-4H3,(H,22,23)/b21-17-/t15-/m1/s1
InChIKeyMMOYSKQWQBVXNT-OVFHLDOESA-N
XLogP4.54
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-(2-methylphenoxy)-N-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]acetamide
CID 4041514
2-(2,5-dimethylphenoxy)-N-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]acetamide
CID 3305379
2-(2,4-dichlorophenoxy)-N-[[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]acetamide
CID 1011507
2-(4-methylphenoxy)-N-[[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]acetamide
CID 742959
2-(3-methylphenoxy)-N-[[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]acetamide
CID 742967
2-(4-bromo-2-methylphenoxy)-N-[(E)-1-cyclopropylethylideneamino]acetamide
CID 5420418
N-(2,4-dimethylphenyl)-N'-[[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]butanediamide
CID 129460878
2-(4-bromo-2-methylphenoxy)-N-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]acetamide
CID 6117426
2-(4-bromo-2-methylphenoxy)-N-[3-[[2-(4-bromo-2-methylphenoxy)acetyl]amino]propyl]acetamide
CID 4981184
2-(4-bromo-2-methylphenoxy)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]acetamide
CID 135625886
2-chloro-N-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]benzamide
CID 4208427
2-(4-bromo-2-methylphenoxy)-N-[(E)-heptan-2-ylideneamino]acetamide
CID 54784717

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylphenoxy)-N-[(Z)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]acetamide?
The IUPAC name of 2-(4-bromo-2-methylphenoxy)-N-[(Z)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]acetamide (CID 5433075) is 2-(4-bromo-2-methylphenoxy)-N-[(Z)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]acetamide.
What is the SMILES notation for 2-(4-bromo-2-methylphenoxy)-N-[(Z)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]acetamide?
The canonical SMILES for 2-(4-bromo-2-methylphenoxy)-N-[(Z)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]acetamide is C=C(C)[C@@H]1CC=C(C)/C(=N\NC(=O)COc2ccc(Br)cc2C)C1.
What is the InChIKey of 2-(4-bromo-2-methylphenoxy)-N-[(Z)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]acetamide?
The InChIKey is MMOYSKQWQBVXNT-OVFHLDOESA-N. The full InChI is InChI=1S/C19H23BrN2O2/c1-12(2)15-6-5-13(3)17(10-15)21-22-19(23)11-24-18-8-7-16(20)9-14(18)4/h5,7-9,15H,1,6,10-11H2,2-4H3,(H,22,23)/b21-17-/t15-/m1/s1.
What are the key properties of 2-(4-bromo-2-methylphenoxy)-N-[(Z)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]acetamide?
2-(4-bromo-2-methylphenoxy)-N-[(Z)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]acetamide has a molecular weight of 391.31 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylphenoxy)-N-[(Z)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]acetamide is sourced from PubChem (CID 5433075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).