ethyl 4-[2-[4-(3-phenylpropyl)piperazin-1-yl]ethyl]benzoate

C24H32N2O2 — CID 11989461

IUPACethyl 4-[2-[4-(3-phenylpropyl)piperazin-1-yl]ethyl]benzoate
SMILESCCOC(=O)c1ccc(CCN2CCN(CCCc3ccccc3)CC2)cc1
InChIInChI=1S/C24H32N2O2/c1-2-28-24(27)23-12-10-22(11-13-23)14-16-26-19-17-25(18-20-26)15-6-9-21-7-4-3-5-8-21/h3-5,7-8,10-13H,2,6,9,14-20H2,1H3
InChIKeyLGIBFOAPRSQMCB-UHFFFAOYSA-N
MW380.53 g/mol
LogP3.66
Rot. Bonds9

About ethyl 4-[2-[4-(3-phenylpropyl)piperazin-1-yl]ethyl]benzoate

ethyl 4-[2-[4-(3-phenylpropyl)piperazin-1-yl]ethyl]benzoate (PubChem CID 11989461) has the molecular formula C24H32N2O2 and a molecular weight of 380.53 g/mol. Its IUPAC name is ethyl 4-[2-[4-(3-phenylpropyl)piperazin-1-yl]ethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[4-(3-phenylpropyl)piperazin-1-yl]ethyl]benzoate
PubChem CID11989461
Molecular FormulaC24H32N2O2
Molecular Weight380.53 g/mol
Exact Mass380.25
IUPAC Nameethyl 4-[2-[4-(3-phenylpropyl)piperazin-1-yl]ethyl]benzoate
SMILESCCOC(=O)c1ccc(CCN2CCN(CCCc3ccccc3)CC2)cc1
InChIInChI=1S/C24H32N2O2/c1-2-28-24(27)23-12-10-22(11-13-23)14-16-26-19-17-25(18-20-26)15-6-9-21-7-4-3-5-8-21/h3-5,7-8,10-13H,2,6,9,14-20H2,1H3
InChIKeyLGIBFOAPRSQMCB-UHFFFAOYSA-N
XLogP3.66
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzoate
CID 5009939
methyl 4-(3-pyrrolidin-1-ylpropyl)benzoate
CID 10658147
ethyl 2-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-oxoacetate
CID 117489749
ethyl 4-octylbenzoate
CID 19591720
3-[4-(3-benzoyloxypropyl)piperazin-1-yl]propyl benzoate
CID 50896875
4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzamide
CID 34947002
ethyl 1-(3-phenylpropyl)pyrrolidine-3-carboxylate
CID 139211005
(4-methoxyphenyl)-[4-(3-phenylpropyl)piperazin-1-yl]methanone
CID 828823
ethyl 4-hydroxybenzoate;propylbenzene
CID 174891390
ethyl 1-(3-phenylpropyl)tetrazole-5-carboxylate
CID 79318081
ethyl 4-[(4-pentylpiperazine-1-carbonyl)amino]benzoate
CID 17185017
2-[4-(2-phenylethyl)piperazin-1-yl]-N,N-dipropylacetamide
CID 52553124

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-(3-phenylpropyl)piperazin-1-yl]ethyl]benzoate?
The IUPAC name of ethyl 4-[2-[4-(3-phenylpropyl)piperazin-1-yl]ethyl]benzoate (CID 11989461) is ethyl 4-[2-[4-(3-phenylpropyl)piperazin-1-yl]ethyl]benzoate.
What is the SMILES notation for ethyl 4-[2-[4-(3-phenylpropyl)piperazin-1-yl]ethyl]benzoate?
The canonical SMILES for ethyl 4-[2-[4-(3-phenylpropyl)piperazin-1-yl]ethyl]benzoate is CCOC(=O)c1ccc(CCN2CCN(CCCc3ccccc3)CC2)cc1.
What is the InChIKey of ethyl 4-[2-[4-(3-phenylpropyl)piperazin-1-yl]ethyl]benzoate?
The InChIKey is LGIBFOAPRSQMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O2/c1-2-28-24(27)23-12-10-22(11-13-23)14-16-26-19-17-25(18-20-26)15-6-9-21-7-4-3-5-8-21/h3-5,7-8,10-13H,2,6,9,14-20H2,1H3.
What are the key properties of ethyl 4-[2-[4-(3-phenylpropyl)piperazin-1-yl]ethyl]benzoate?
ethyl 4-[2-[4-(3-phenylpropyl)piperazin-1-yl]ethyl]benzoate has a molecular weight of 380.53 g/mol, XLogP of 3.66, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[4-(3-phenylpropyl)piperazin-1-yl]ethyl]benzoate is sourced from PubChem (CID 11989461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).