N-[4-[2,7-dicyano-6-(ethylperoxymethyl)-1H-pyrrolo[1,2-a]imidazol-3-yl]phenyl]-2-(2,4-dimethylphenoxy)butanamide

C29H29N5O4 — CID 54315289

IUPACN-[4-[2,7-dicyano-6-(ethylperoxymethyl)-1H-pyrrolo[1,2-a]imidazol-3-yl]phenyl]-2-(2,4-dimethylphenoxy)butanamide
SMILESCCOOCc1cn2c(-c3ccc(NC(=O)C(CC)Oc4ccc(C)cc4C)cc3)c(C#N)[nH]c2c1C#N
InChIInChI=1S/C29H29N5O4/c1-5-25(38-26-12-7-18(3)13-19(26)4)29(35)32-22-10-8-20(9-11-22)27-24(15-31)33-28-23(14-30)21(16-34(27)28)17-37-36-6-2/h7-13,16,25,33H,5-6,17H2,1-4H3,(H,32,35)
InChIKeyHLHYGZXLNRVRNB-UHFFFAOYSA-N
MW511.58 g/mol
LogP5.56
Rot. Bonds10

About N-[4-[2,7-dicyano-6-(ethylperoxymethyl)-1H-pyrrolo[1,2-a]imidazol-3-yl]phenyl]-2-(2,4-dimethylphenoxy)butanamide

N-[4-[2,7-dicyano-6-(ethylperoxymethyl)-1H-pyrrolo[1,2-a]imidazol-3-yl]phenyl]-2-(2,4-dimethylphenoxy)butanamide (PubChem CID 54315289) has the molecular formula C29H29N5O4 and a molecular weight of 511.58 g/mol. Its IUPAC name is N-[4-[2,7-dicyano-6-(ethylperoxymethyl)-1H-pyrrolo[1,2-a]imidazol-3-yl]phenyl]-2-(2,4-dimethylphenoxy)butanamide.

Molecular Properties

Compound NameN-[4-[2,7-dicyano-6-(ethylperoxymethyl)-1H-pyrrolo[1,2-a]imidazol-3-yl]phenyl]-2-(2,4-dimethylphenoxy)butanamide
PubChem CID54315289
Molecular FormulaC29H29N5O4
Molecular Weight511.58 g/mol
Exact Mass511.22
IUPAC NameN-[4-[2,7-dicyano-6-(ethylperoxymethyl)-1H-pyrrolo[1,2-a]imidazol-3-yl]phenyl]-2-(2,4-dimethylphenoxy)butanamide
SMILESCCOOCc1cn2c(-c3ccc(NC(=O)C(CC)Oc4ccc(C)cc4C)cc3)c(C#N)[nH]c2c1C#N
InChIInChI=1S/C29H29N5O4/c1-5-25(38-26-12-7-18(3)13-19(26)4)29(35)32-22-10-8-20(9-11-22)27-24(15-31)33-28-23(14-30)21(16-34(27)28)17-37-36-6-2/h7-13,16,25,33H,5-6,17H2,1-4H3,(H,32,35)
InChIKeyHLHYGZXLNRVRNB-UHFFFAOYSA-N
XLogP5.56
TPSA124.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.58
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2,7-dicyano-6-(ethylperoxymethyl)-1H-pyrrolo[1,2-a]imidazol-3-yl]phenyl]-2-(2,4-dimethylphenoxy)butanamide?
The IUPAC name of N-[4-[2,7-dicyano-6-(ethylperoxymethyl)-1H-pyrrolo[1,2-a]imidazol-3-yl]phenyl]-2-(2,4-dimethylphenoxy)butanamide (CID 54315289) is N-[4-[2,7-dicyano-6-(ethylperoxymethyl)-1H-pyrrolo[1,2-a]imidazol-3-yl]phenyl]-2-(2,4-dimethylphenoxy)butanamide.
What is the SMILES notation for N-[4-[2,7-dicyano-6-(ethylperoxymethyl)-1H-pyrrolo[1,2-a]imidazol-3-yl]phenyl]-2-(2,4-dimethylphenoxy)butanamide?
The canonical SMILES for N-[4-[2,7-dicyano-6-(ethylperoxymethyl)-1H-pyrrolo[1,2-a]imidazol-3-yl]phenyl]-2-(2,4-dimethylphenoxy)butanamide is CCOOCc1cn2c(-c3ccc(NC(=O)C(CC)Oc4ccc(C)cc4C)cc3)c(C#N)[nH]c2c1C#N.
What is the InChIKey of N-[4-[2,7-dicyano-6-(ethylperoxymethyl)-1H-pyrrolo[1,2-a]imidazol-3-yl]phenyl]-2-(2,4-dimethylphenoxy)butanamide?
The InChIKey is HLHYGZXLNRVRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O4/c1-5-25(38-26-12-7-18(3)13-19(26)4)29(35)32-22-10-8-20(9-11-22)27-24(15-31)33-28-23(14-30)21(16-34(27)28)17-37-36-6-2/h7-13,16,25,33H,5-6,17H2,1-4H3,(H,32,35).
What are the key properties of N-[4-[2,7-dicyano-6-(ethylperoxymethyl)-1H-pyrrolo[1,2-a]imidazol-3-yl]phenyl]-2-(2,4-dimethylphenoxy)butanamide?
N-[4-[2,7-dicyano-6-(ethylperoxymethyl)-1H-pyrrolo[1,2-a]imidazol-3-yl]phenyl]-2-(2,4-dimethylphenoxy)butanamide has a molecular weight of 511.58 g/mol, XLogP of 5.56, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2,7-dicyano-6-(ethylperoxymethyl)-1H-pyrrolo[1,2-a]imidazol-3-yl]phenyl]-2-(2,4-dimethylphenoxy)butanamide is sourced from PubChem (CID 54315289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).