2,4-bis[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-1,5-bis(2-methylphenoxy)pentan-3-one

C45H58N4O5 — CID 174716687

IUPAC2,4-bis[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-1,5-bis(2-methylphenoxy)pentan-3-one
SMILESCCOc1ccc(CN2CCN(C(COc3ccccc3C)C(=O)C(COc3ccccc3C)N3CCN(Cc4ccc(OCC)cc4)CC3)CC2)cc1
InChIInChI=1S/C45H58N4O5/c1-5-51-39-19-15-37(16-20-39)31-46-23-27-48(28-24-46)41(33-53-43-13-9-7-11-35(43)3)45(50)42(34-54-44-14-10-8-12-36(44)4)49-29-25-47(26-30-49)32-38-17-21-40(22-18-38)52-6-2/h7-22,41-42H,5-6,23-34H2,1-4H3
InChIKeyXYQJONSXCDQIDW-UHFFFAOYSA-N
MW734.98 g/mol
LogP6.50
Rot. Bonds18

About 2,4-bis[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-1,5-bis(2-methylphenoxy)pentan-3-one

2,4-bis[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-1,5-bis(2-methylphenoxy)pentan-3-one (PubChem CID 174716687) has the molecular formula C45H58N4O5 and a molecular weight of 734.98 g/mol. Its IUPAC name is 2,4-bis[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-1,5-bis(2-methylphenoxy)pentan-3-one.

Molecular Properties

Compound Name2,4-bis[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-1,5-bis(2-methylphenoxy)pentan-3-one
PubChem CID174716687
Molecular FormulaC45H58N4O5
Molecular Weight734.98 g/mol
Exact Mass734.44
IUPAC Name2,4-bis[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-1,5-bis(2-methylphenoxy)pentan-3-one
SMILESCCOc1ccc(CN2CCN(C(COc3ccccc3C)C(=O)C(COc3ccccc3C)N3CCN(Cc4ccc(OCC)cc4)CC3)CC2)cc1
InChIInChI=1S/C45H58N4O5/c1-5-51-39-19-15-37(16-20-39)31-46-23-27-48(28-24-46)41(33-53-43-13-9-7-11-35(43)3)45(50)42(34-54-44-14-10-8-12-36(44)4)49-29-25-47(26-30-49)32-38-17-21-40(22-18-38)52-6-2/h7-22,41-42H,5-6,23-34H2,1-4H3
InChIKeyXYQJONSXCDQIDW-UHFFFAOYSA-N
XLogP6.50
TPSA66.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.98
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2,4-bis[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-1,5-bis(2-methylphenoxy)pentan-3-one with MolForge

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Related Compounds

(2R)-2-(4-benzylpiperazin-1-yl)-4-(4-ethoxyphenyl)-4-oxobutanoic acid
CID 7549548
(2S)-2-(4-benzylpiperazin-1-yl)-4-(4-ethoxyphenyl)-4-oxobutanoic acid
CID 7549533
1-[(4-ethoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine
CID 883444
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 3747865
2-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-N-(2-propan-2-ylphenyl)propanamide
CID 46663177
1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-hydroxy-3-(2-methylphenoxy)propan-1-one
CID 131910721
1-[(4-ethoxyphenyl)methyl]-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid
CID 2902011
1-benzyl-N-[(2S)-1-(2-methylphenoxy)propan-2-yl]piperidine-4-carboxamide
CID 94013477
N-(2-chlorophenyl)-2-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]propanamide
CID 55470341
2-(2-methylphenoxy)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 19297256
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid
CID 17366016
(2S)-2-hydroxy-3-(2-methylphenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 125161906

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-1,5-bis(2-methylphenoxy)pentan-3-one?
The IUPAC name of 2,4-bis[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-1,5-bis(2-methylphenoxy)pentan-3-one (CID 174716687) is 2,4-bis[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-1,5-bis(2-methylphenoxy)pentan-3-one.
What is the SMILES notation for 2,4-bis[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-1,5-bis(2-methylphenoxy)pentan-3-one?
The canonical SMILES for 2,4-bis[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-1,5-bis(2-methylphenoxy)pentan-3-one is CCOc1ccc(CN2CCN(C(COc3ccccc3C)C(=O)C(COc3ccccc3C)N3CCN(Cc4ccc(OCC)cc4)CC3)CC2)cc1.
What is the InChIKey of 2,4-bis[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-1,5-bis(2-methylphenoxy)pentan-3-one?
The InChIKey is XYQJONSXCDQIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H58N4O5/c1-5-51-39-19-15-37(16-20-39)31-46-23-27-48(28-24-46)41(33-53-43-13-9-7-11-35(43)3)45(50)42(34-54-44-14-10-8-12-36(44)4)49-29-25-47(26-30-49)32-38-17-21-40(22-18-38)52-6-2/h7-22,41-42H,5-6,23-34H2,1-4H3.
What are the key properties of 2,4-bis[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-1,5-bis(2-methylphenoxy)pentan-3-one?
2,4-bis[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-1,5-bis(2-methylphenoxy)pentan-3-one has a molecular weight of 734.98 g/mol, XLogP of 6.50, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-1,5-bis(2-methylphenoxy)pentan-3-one is sourced from PubChem (CID 174716687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).