2-[4-[2-(4-bromophenoxy)ethoxy]-3-ethoxyphenyl]-2,3-dihydro-1H-perimidine

C27H25BrN2O3 — CID 54857494

IUPAC2-[4-[2-(4-bromophenoxy)ethoxy]-3-ethoxyphenyl]-2,3-dihydro-1H-perimidine
SMILESCCOc1cc(C2Nc3cccc4cccc(c34)N2)ccc1OCCOc1ccc(Br)cc1
InChIInChI=1S/C27H25BrN2O3/c1-2-31-25-17-19(9-14-24(25)33-16-15-32-21-12-10-20(28)11-13-21)27-29-22-7-3-5-18-6-4-8-23(30-27)26(18)22/h3-14,17,27,29-30H,2,15-16H2,1H3
InChIKeyBNSIQNAIEWZSNQ-UHFFFAOYSA-N
MW505.41 g/mol
LogP6.99
Rot. Bonds8

About 2-[4-[2-(4-bromophenoxy)ethoxy]-3-ethoxyphenyl]-2,3-dihydro-1H-perimidine

2-[4-[2-(4-bromophenoxy)ethoxy]-3-ethoxyphenyl]-2,3-dihydro-1H-perimidine (PubChem CID 54857494) has the molecular formula C27H25BrN2O3 and a molecular weight of 505.41 g/mol. Its IUPAC name is 2-[4-[2-(4-bromophenoxy)ethoxy]-3-ethoxyphenyl]-2,3-dihydro-1H-perimidine.

Molecular Properties

Compound Name2-[4-[2-(4-bromophenoxy)ethoxy]-3-ethoxyphenyl]-2,3-dihydro-1H-perimidine
PubChem CID54857494
Molecular FormulaC27H25BrN2O3
Molecular Weight505.41 g/mol
Exact Mass504.10
IUPAC Name2-[4-[2-(4-bromophenoxy)ethoxy]-3-ethoxyphenyl]-2,3-dihydro-1H-perimidine
SMILESCCOc1cc(C2Nc3cccc4cccc(c34)N2)ccc1OCCOc1ccc(Br)cc1
InChIInChI=1S/C27H25BrN2O3/c1-2-31-25-17-19(9-14-24(25)33-16-15-32-21-12-10-20(28)11-13-21)27-29-22-7-3-5-18-6-4-8-23(30-27)26(18)22/h3-14,17,27,29-30H,2,15-16H2,1H3
InChIKeyBNSIQNAIEWZSNQ-UHFFFAOYSA-N
XLogP6.99
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.41
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_B(25)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-bromophenoxy)ethoxy]-3-ethoxyphenyl]-2,3-dihydro-1H-perimidine?
The IUPAC name of 2-[4-[2-(4-bromophenoxy)ethoxy]-3-ethoxyphenyl]-2,3-dihydro-1H-perimidine (CID 54857494) is 2-[4-[2-(4-bromophenoxy)ethoxy]-3-ethoxyphenyl]-2,3-dihydro-1H-perimidine.
What is the SMILES notation for 2-[4-[2-(4-bromophenoxy)ethoxy]-3-ethoxyphenyl]-2,3-dihydro-1H-perimidine?
The canonical SMILES for 2-[4-[2-(4-bromophenoxy)ethoxy]-3-ethoxyphenyl]-2,3-dihydro-1H-perimidine is CCOc1cc(C2Nc3cccc4cccc(c34)N2)ccc1OCCOc1ccc(Br)cc1.
What is the InChIKey of 2-[4-[2-(4-bromophenoxy)ethoxy]-3-ethoxyphenyl]-2,3-dihydro-1H-perimidine?
The InChIKey is BNSIQNAIEWZSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrN2O3/c1-2-31-25-17-19(9-14-24(25)33-16-15-32-21-12-10-20(28)11-13-21)27-29-22-7-3-5-18-6-4-8-23(30-27)26(18)22/h3-14,17,27,29-30H,2,15-16H2,1H3.
What are the key properties of 2-[4-[2-(4-bromophenoxy)ethoxy]-3-ethoxyphenyl]-2,3-dihydro-1H-perimidine?
2-[4-[2-(4-bromophenoxy)ethoxy]-3-ethoxyphenyl]-2,3-dihydro-1H-perimidine has a molecular weight of 505.41 g/mol, XLogP of 6.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-bromophenoxy)ethoxy]-3-ethoxyphenyl]-2,3-dihydro-1H-perimidine is sourced from PubChem (CID 54857494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).