4-[4-(2,5-dimethylpyrrol-1-yl)-2,5-diethoxyphenyl]morpholine

C20H28N2O3 — CID 2747445

IUPAC4-[4-(2,5-dimethylpyrrol-1-yl)-2,5-diethoxyphenyl]morpholine
SMILESCCOc1cc(-n2c(C)ccc2C)c(OCC)cc1N1CCOCC1
InChIInChI=1S/C20H28N2O3/c1-5-24-19-14-18(22-15(3)7-8-16(22)4)20(25-6-2)13-17(19)21-9-11-23-12-10-21/h7-8,13-14H,5-6,9-12H2,1-4H3
InChIKeyLTEIUGDHTZMVCU-UHFFFAOYSA-N
MW344.46 g/mol
LogP3.73
Rot. Bonds6

About 4-[4-(2,5-dimethylpyrrol-1-yl)-2,5-diethoxyphenyl]morpholine

4-[4-(2,5-dimethylpyrrol-1-yl)-2,5-diethoxyphenyl]morpholine (PubChem CID 2747445) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is 4-[4-(2,5-dimethylpyrrol-1-yl)-2,5-diethoxyphenyl]morpholine.

Molecular Properties

Compound Name4-[4-(2,5-dimethylpyrrol-1-yl)-2,5-diethoxyphenyl]morpholine
PubChem CID2747445
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name4-[4-(2,5-dimethylpyrrol-1-yl)-2,5-diethoxyphenyl]morpholine
SMILESCCOc1cc(-n2c(C)ccc2C)c(OCC)cc1N1CCOCC1
InChIInChI=1S/C20H28N2O3/c1-5-24-19-14-18(22-15(3)7-8-16(22)4)20(25-6-2)13-17(19)21-9-11-23-12-10-21/h7-8,13-14H,5-6,9-12H2,1-4H3
InChIKeyLTEIUGDHTZMVCU-UHFFFAOYSA-N
XLogP3.73
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,5-dimethylpyrrol-1-yl)-2,5-diethoxyphenyl]morpholine?
The IUPAC name of 4-[4-(2,5-dimethylpyrrol-1-yl)-2,5-diethoxyphenyl]morpholine (CID 2747445) is 4-[4-(2,5-dimethylpyrrol-1-yl)-2,5-diethoxyphenyl]morpholine.
What is the SMILES notation for 4-[4-(2,5-dimethylpyrrol-1-yl)-2,5-diethoxyphenyl]morpholine?
The canonical SMILES for 4-[4-(2,5-dimethylpyrrol-1-yl)-2,5-diethoxyphenyl]morpholine is CCOc1cc(-n2c(C)ccc2C)c(OCC)cc1N1CCOCC1.
What is the InChIKey of 4-[4-(2,5-dimethylpyrrol-1-yl)-2,5-diethoxyphenyl]morpholine?
The InChIKey is LTEIUGDHTZMVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-5-24-19-14-18(22-15(3)7-8-16(22)4)20(25-6-2)13-17(19)21-9-11-23-12-10-21/h7-8,13-14H,5-6,9-12H2,1-4H3.
What are the key properties of 4-[4-(2,5-dimethylpyrrol-1-yl)-2,5-diethoxyphenyl]morpholine?
4-[4-(2,5-dimethylpyrrol-1-yl)-2,5-diethoxyphenyl]morpholine has a molecular weight of 344.46 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,5-dimethylpyrrol-1-yl)-2,5-diethoxyphenyl]morpholine is sourced from PubChem (CID 2747445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).