cyclohexyl 2-phenyl-4-(2-propan-2-ylimidazol-1-yl)butaneperoxoate

C22H30N2O3 — CID 87671884

IUPACcyclohexyl 2-phenyl-4-(2-propan-2-ylimidazol-1-yl)butaneperoxoate
SMILESCC(C)c1nccn1CCC(C(=O)OOC1CCCCC1)c1ccccc1
InChIInChI=1S/C22H30N2O3/c1-17(2)21-23-14-16-24(21)15-13-20(18-9-5-3-6-10-18)22(25)27-26-19-11-7-4-8-12-19/h3,5-6,9-10,14,16-17,19-20H,4,7-8,11-13,15H2,1-2H3
InChIKeyMXEXQEIXAKHNIM-UHFFFAOYSA-N
MW370.49 g/mol
LogP4.99
Rot. Bonds8

About cyclohexyl 2-phenyl-4-(2-propan-2-ylimidazol-1-yl)butaneperoxoate

cyclohexyl 2-phenyl-4-(2-propan-2-ylimidazol-1-yl)butaneperoxoate (PubChem CID 87671884) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is cyclohexyl 2-phenyl-4-(2-propan-2-ylimidazol-1-yl)butaneperoxoate.

Molecular Properties

Compound Namecyclohexyl 2-phenyl-4-(2-propan-2-ylimidazol-1-yl)butaneperoxoate
PubChem CID87671884
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Namecyclohexyl 2-phenyl-4-(2-propan-2-ylimidazol-1-yl)butaneperoxoate
SMILESCC(C)c1nccn1CCC(C(=O)OOC1CCCCC1)c1ccccc1
InChIInChI=1S/C22H30N2O3/c1-17(2)21-23-14-16-24(21)15-13-20(18-9-5-3-6-10-18)22(25)27-26-19-11-7-4-8-12-19/h3,5-6,9-10,14,16-17,19-20H,4,7-8,11-13,15H2,1-2H3
InChIKeyMXEXQEIXAKHNIM-UHFFFAOYSA-N
XLogP4.99
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-phenyl-3-(2-propan-2-ylimidazol-1-yl)propanoate
CID 64564775
N-cyclopentyloxy-2-(2-propan-2-ylimidazol-1-yl)acetamide
CID 167840548
N-[2-(2-propan-2-ylimidazol-1-yl)ethyl]cyclohexanamine
CID 55087304
N-(cyclohexylmethyl)-2-(2-propan-2-ylimidazol-1-yl)ethanamine
CID 62562843
1-[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-propan-2-ylimidazol-1-yl)propan-1-one
CID 124569451
N-cyclopentyl-1-(3-phenylbutyl)imidazol-2-amine
CID 106572126
3-cyclohexyl-1-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one
CID 90561013
N-[2-[2-[(1R)-1-phenylethyl]imidazol-1-yl]ethyl]acetamide
CID 95455710
N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]cyclohexanecarboxamide
CID 25341826
2-cyclopentyloxy-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]acetamide
CID 47059184
2-[2-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]acetic acid
CID 113314417
methyl 3-(cyclopentylamino)-2-phenylpropanoate
CID 64565196

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-phenyl-4-(2-propan-2-ylimidazol-1-yl)butaneperoxoate?
The IUPAC name of cyclohexyl 2-phenyl-4-(2-propan-2-ylimidazol-1-yl)butaneperoxoate (CID 87671884) is cyclohexyl 2-phenyl-4-(2-propan-2-ylimidazol-1-yl)butaneperoxoate.
What is the SMILES notation for cyclohexyl 2-phenyl-4-(2-propan-2-ylimidazol-1-yl)butaneperoxoate?
The canonical SMILES for cyclohexyl 2-phenyl-4-(2-propan-2-ylimidazol-1-yl)butaneperoxoate is CC(C)c1nccn1CCC(C(=O)OOC1CCCCC1)c1ccccc1.
What is the InChIKey of cyclohexyl 2-phenyl-4-(2-propan-2-ylimidazol-1-yl)butaneperoxoate?
The InChIKey is MXEXQEIXAKHNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3/c1-17(2)21-23-14-16-24(21)15-13-20(18-9-5-3-6-10-18)22(25)27-26-19-11-7-4-8-12-19/h3,5-6,9-10,14,16-17,19-20H,4,7-8,11-13,15H2,1-2H3.
What are the key properties of cyclohexyl 2-phenyl-4-(2-propan-2-ylimidazol-1-yl)butaneperoxoate?
cyclohexyl 2-phenyl-4-(2-propan-2-ylimidazol-1-yl)butaneperoxoate has a molecular weight of 370.49 g/mol, XLogP of 4.99, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-phenyl-4-(2-propan-2-ylimidazol-1-yl)butaneperoxoate is sourced from PubChem (CID 87671884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).