4-[2-[4-(4-acetylphenyl)piperazin-1-yl]propanoyloxy]butyl 2-[4-(4-acetylphenyl)piperazin-1-yl]propanoate

C34H46N4O6 — CID 58835425

IUPAC4-[2-[4-(4-acetylphenyl)piperazin-1-yl]propanoyloxy]butyl 2-[4-(4-acetylphenyl)piperazin-1-yl]propanoate
SMILESCC(=O)c1ccc(N2CCN(C(C)C(=O)OCCCCOC(=O)C(C)N3CCN(c4ccc(C(C)=O)cc4)CC3)CC2)cc1
InChIInChI=1S/C34H46N4O6/c1-25(35-15-19-37(20-16-35)31-11-7-29(8-12-31)27(3)39)33(41)43-23-5-6-24-44-34(42)26(2)36-17-21-38(22-18-36)32-13-9-30(10-14-32)28(4)40/h7-14,25-26H,5-6,15-24H2,1-4H3
InChIKeyBLMKMONKAIMXJU-UHFFFAOYSA-N
MW606.76 g/mol
LogP3.68
Rot. Bonds13

About 4-[2-[4-(4-acetylphenyl)piperazin-1-yl]propanoyloxy]butyl 2-[4-(4-acetylphenyl)piperazin-1-yl]propanoate

4-[2-[4-(4-acetylphenyl)piperazin-1-yl]propanoyloxy]butyl 2-[4-(4-acetylphenyl)piperazin-1-yl]propanoate (PubChem CID 58835425) has the molecular formula C34H46N4O6 and a molecular weight of 606.76 g/mol. Its IUPAC name is 4-[2-[4-(4-acetylphenyl)piperazin-1-yl]propanoyloxy]butyl 2-[4-(4-acetylphenyl)piperazin-1-yl]propanoate.

Molecular Properties

Compound Name4-[2-[4-(4-acetylphenyl)piperazin-1-yl]propanoyloxy]butyl 2-[4-(4-acetylphenyl)piperazin-1-yl]propanoate
PubChem CID58835425
Molecular FormulaC34H46N4O6
Molecular Weight606.76 g/mol
Exact Mass606.34
IUPAC Name4-[2-[4-(4-acetylphenyl)piperazin-1-yl]propanoyloxy]butyl 2-[4-(4-acetylphenyl)piperazin-1-yl]propanoate
SMILESCC(=O)c1ccc(N2CCN(C(C)C(=O)OCCCCOC(=O)C(C)N3CCN(c4ccc(C(C)=O)cc4)CC3)CC2)cc1
InChIInChI=1S/C34H46N4O6/c1-25(35-15-19-37(20-16-35)31-11-7-29(8-12-31)27(3)39)33(41)43-23-5-6-24-44-34(42)26(2)36-17-21-38(22-18-36)32-13-9-30(10-14-32)28(4)40/h7-14,25-26H,5-6,15-24H2,1-4H3
InChIKeyBLMKMONKAIMXJU-UHFFFAOYSA-N
XLogP3.68
TPSA99.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.76
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-butoxy-1-oxopropan-2-yl] 4-[4-[4-[(2S)-1-butoxy-1-oxopropan-2-yl]oxycarbonylphenyl]piperazin-1-yl]benzoate
CID 67822026
(2R)-2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(3,5-dichlorophenyl)propanamide
CID 2570336
methyl 4-(4-propan-2-ylpiperazin-1-yl)benzoate
CID 69129778
1-[4-[4-(4-morpholin-4-ylphenyl)piperazin-1-yl]phenyl]ethanone
CID 20729332
1-[4-(4-acetylphenyl)piperazin-1-yl]-4-aminobutan-1-one
CID 61252118
1-[4-[4-(1-propan-2-ylpiperidin-4-yl)oxypiperidin-1-yl]phenyl]ethanone
CID 58747945
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-aminobutan-1-one
CID 61252307
1-[4-[4-(3-hexoxyphenyl)piperazin-1-yl]phenyl]ethanone
CID 20729325
1-[4-[4-(3-methylbut-2-enyl)piperazin-1-yl]phenyl]ethanone
CID 39975587
2-[4-(4-acetylphenyl)piperazin-1-yl]-1-(4-butan-2-ylpiperazin-1-yl)ethanone
CID 57442577
1-[4-(4-acetylphenyl)piperazin-1-yl]prop-2-en-1-one;2-methylpropane
CID 161095625
N-(3-aminopropyl)-4-(4-propan-2-ylpiperazin-1-yl)benzamide
CID 119408955

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-acetylphenyl)piperazin-1-yl]propanoyloxy]butyl 2-[4-(4-acetylphenyl)piperazin-1-yl]propanoate?
The IUPAC name of 4-[2-[4-(4-acetylphenyl)piperazin-1-yl]propanoyloxy]butyl 2-[4-(4-acetylphenyl)piperazin-1-yl]propanoate (CID 58835425) is 4-[2-[4-(4-acetylphenyl)piperazin-1-yl]propanoyloxy]butyl 2-[4-(4-acetylphenyl)piperazin-1-yl]propanoate.
What is the SMILES notation for 4-[2-[4-(4-acetylphenyl)piperazin-1-yl]propanoyloxy]butyl 2-[4-(4-acetylphenyl)piperazin-1-yl]propanoate?
The canonical SMILES for 4-[2-[4-(4-acetylphenyl)piperazin-1-yl]propanoyloxy]butyl 2-[4-(4-acetylphenyl)piperazin-1-yl]propanoate is CC(=O)c1ccc(N2CCN(C(C)C(=O)OCCCCOC(=O)C(C)N3CCN(c4ccc(C(C)=O)cc4)CC3)CC2)cc1.
What is the InChIKey of 4-[2-[4-(4-acetylphenyl)piperazin-1-yl]propanoyloxy]butyl 2-[4-(4-acetylphenyl)piperazin-1-yl]propanoate?
The InChIKey is BLMKMONKAIMXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N4O6/c1-25(35-15-19-37(20-16-35)31-11-7-29(8-12-31)27(3)39)33(41)43-23-5-6-24-44-34(42)26(2)36-17-21-38(22-18-36)32-13-9-30(10-14-32)28(4)40/h7-14,25-26H,5-6,15-24H2,1-4H3.
What are the key properties of 4-[2-[4-(4-acetylphenyl)piperazin-1-yl]propanoyloxy]butyl 2-[4-(4-acetylphenyl)piperazin-1-yl]propanoate?
4-[2-[4-(4-acetylphenyl)piperazin-1-yl]propanoyloxy]butyl 2-[4-(4-acetylphenyl)piperazin-1-yl]propanoate has a molecular weight of 606.76 g/mol, XLogP of 3.68, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-acetylphenyl)piperazin-1-yl]propanoyloxy]butyl 2-[4-(4-acetylphenyl)piperazin-1-yl]propanoate is sourced from PubChem (CID 58835425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).