2-bromoethoxymethylbenzene;methanol;1-(2-phenylmethoxyethyl)-4-(3-phenylpropyl)piperazine;1-(3-phenylpropyl)piperazine

C45H65BrN4O3 — CID 161338061

IUPAC2-bromoethoxymethylbenzene;methanol;1-(2-phenylmethoxyethyl)-4-(3-phenylpropyl)piperazine;1-(3-phenylpropyl)piperazine
SMILESBrCCOCc1ccccc1.CO.c1ccc(CCCN2CCN(CCOCc3ccccc3)CC2)cc1.c1ccc(CCCN2CCNCC2)cc1
InChIInChI=1S/C22H30N2O.C13H20N2.C9H11BrO.CH4O/c1-3-8-21(9-4-1)12-7-13-23-14-16-24(17-15-23)18-19-25-20-22-10-5-2-6-11-22;1-2-5-13(6-3-1)7-4-10-15-11-8-14-9-12-15;10-6-7-11-8-9-4-2-1-3-5-9;1-2/h1-6,8-11H,7,12-20H2;1-3,5-6,14H,4,7-12H2;1-5H,6-8H2;2H,1H3
InChIKeyVMHKDWUGJWZMAR-UHFFFAOYSA-N
MW789.94 g/mol
LogP7.18
Rot. Bonds17

About 2-bromoethoxymethylbenzene;methanol;1-(2-phenylmethoxyethyl)-4-(3-phenylpropyl)piperazine;1-(3-phenylpropyl)piperazine

2-bromoethoxymethylbenzene;methanol;1-(2-phenylmethoxyethyl)-4-(3-phenylpropyl)piperazine;1-(3-phenylpropyl)piperazine (PubChem CID 161338061) has the molecular formula C45H65BrN4O3 and a molecular weight of 789.94 g/mol. Its IUPAC name is 2-bromoethoxymethylbenzene;methanol;1-(2-phenylmethoxyethyl)-4-(3-phenylpropyl)piperazine;1-(3-phenylpropyl)piperazine.

Molecular Properties

Compound Name2-bromoethoxymethylbenzene;methanol;1-(2-phenylmethoxyethyl)-4-(3-phenylpropyl)piperazine;1-(3-phenylpropyl)piperazine
PubChem CID161338061
Molecular FormulaC45H65BrN4O3
Molecular Weight789.94 g/mol
Exact Mass788.42
IUPAC Name2-bromoethoxymethylbenzene;methanol;1-(2-phenylmethoxyethyl)-4-(3-phenylpropyl)piperazine;1-(3-phenylpropyl)piperazine
SMILESBrCCOCc1ccccc1.CO.c1ccc(CCCN2CCN(CCOCc3ccccc3)CC2)cc1.c1ccc(CCCN2CCNCC2)cc1
InChIInChI=1S/C22H30N2O.C13H20N2.C9H11BrO.CH4O/c1-3-8-21(9-4-1)12-7-13-23-14-16-24(17-15-23)18-19-25-20-22-10-5-2-6-11-22;1-2-5-13(6-3-1)7-4-10-15-11-8-14-9-12-15;10-6-7-11-8-9-4-2-1-3-5-9;1-2/h1-6,8-11H,7,12-20H2;1-3,5-6,14H,4,7-12H2;1-5H,6-8H2;2H,1H3
InChIKeyVMHKDWUGJWZMAR-UHFFFAOYSA-N
XLogP7.18
TPSA60.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.94
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromoethoxymethylbenzene;methanol;1-(2-phenylmethoxyethyl)-4-(3-phenylpropyl)piperazine;1-(3-phenylpropyl)piperazine?
The IUPAC name of 2-bromoethoxymethylbenzene;methanol;1-(2-phenylmethoxyethyl)-4-(3-phenylpropyl)piperazine;1-(3-phenylpropyl)piperazine (CID 161338061) is 2-bromoethoxymethylbenzene;methanol;1-(2-phenylmethoxyethyl)-4-(3-phenylpropyl)piperazine;1-(3-phenylpropyl)piperazine.
What is the SMILES notation for 2-bromoethoxymethylbenzene;methanol;1-(2-phenylmethoxyethyl)-4-(3-phenylpropyl)piperazine;1-(3-phenylpropyl)piperazine?
The canonical SMILES for 2-bromoethoxymethylbenzene;methanol;1-(2-phenylmethoxyethyl)-4-(3-phenylpropyl)piperazine;1-(3-phenylpropyl)piperazine is BrCCOCc1ccccc1.CO.c1ccc(CCCN2CCN(CCOCc3ccccc3)CC2)cc1.c1ccc(CCCN2CCNCC2)cc1.
What is the InChIKey of 2-bromoethoxymethylbenzene;methanol;1-(2-phenylmethoxyethyl)-4-(3-phenylpropyl)piperazine;1-(3-phenylpropyl)piperazine?
The InChIKey is VMHKDWUGJWZMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O.C13H20N2.C9H11BrO.CH4O/c1-3-8-21(9-4-1)12-7-13-23-14-16-24(17-15-23)18-19-25-20-22-10-5-2-6-11-22;1-2-5-13(6-3-1)7-4-10-15-11-8-14-9-12-15;10-6-7-11-8-9-4-2-1-3-5-9;1-2/h1-6,8-11H,7,12-20H2;1-3,5-6,14H,4,7-12H2;1-5H,6-8H2;2H,1H3.
What are the key properties of 2-bromoethoxymethylbenzene;methanol;1-(2-phenylmethoxyethyl)-4-(3-phenylpropyl)piperazine;1-(3-phenylpropyl)piperazine?
2-bromoethoxymethylbenzene;methanol;1-(2-phenylmethoxyethyl)-4-(3-phenylpropyl)piperazine;1-(3-phenylpropyl)piperazine has a molecular weight of 789.94 g/mol, XLogP of 7.18, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethoxymethylbenzene;methanol;1-(2-phenylmethoxyethyl)-4-(3-phenylpropyl)piperazine;1-(3-phenylpropyl)piperazine is sourced from PubChem (CID 161338061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).