ethyl 3-[4-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-3-(3-methoxypropoxy)phenyl]propanoate

C28H38N2O5 — CID 66906685

IUPACethyl 3-[4-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-3-(3-methoxypropoxy)phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2ccc(CN3CCN(C(C)=O)CC3)cc2)c(OCCCOC)c1
InChIInChI=1S/C28H38N2O5/c1-4-34-28(32)13-9-23-8-12-26(27(20-23)35-19-5-18-33-3)25-10-6-24(7-11-25)21-29-14-16-30(17-15-29)22(2)31/h6-8,10-12,20H,4-5,9,13-19,21H2,1-3H3
InChIKeyADIJTFMEFQGAHL-UHFFFAOYSA-N
MW482.62 g/mol
LogP3.93
Rot. Bonds12

About ethyl 3-[4-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-3-(3-methoxypropoxy)phenyl]propanoate

ethyl 3-[4-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-3-(3-methoxypropoxy)phenyl]propanoate (PubChem CID 66906685) has the molecular formula C28H38N2O5 and a molecular weight of 482.62 g/mol. Its IUPAC name is ethyl 3-[4-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-3-(3-methoxypropoxy)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-3-(3-methoxypropoxy)phenyl]propanoate
PubChem CID66906685
Molecular FormulaC28H38N2O5
Molecular Weight482.62 g/mol
Exact Mass482.28
IUPAC Nameethyl 3-[4-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-3-(3-methoxypropoxy)phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2ccc(CN3CCN(C(C)=O)CC3)cc2)c(OCCCOC)c1
InChIInChI=1S/C28H38N2O5/c1-4-34-28(32)13-9-23-8-12-26(27(20-23)35-19-5-18-33-3)25-10-6-24(7-11-25)21-29-14-16-30(17-15-29)22(2)31/h6-8,10-12,20H,4-5,9,13-19,21H2,1-3H3
InChIKeyADIJTFMEFQGAHL-UHFFFAOYSA-N
XLogP3.93
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.62
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-3-(3-methoxypropoxy)phenyl]propanoate?
The IUPAC name of ethyl 3-[4-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-3-(3-methoxypropoxy)phenyl]propanoate (CID 66906685) is ethyl 3-[4-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-3-(3-methoxypropoxy)phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-3-(3-methoxypropoxy)phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-3-(3-methoxypropoxy)phenyl]propanoate is CCOC(=O)CCc1ccc(-c2ccc(CN3CCN(C(C)=O)CC3)cc2)c(OCCCOC)c1.
What is the InChIKey of ethyl 3-[4-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-3-(3-methoxypropoxy)phenyl]propanoate?
The InChIKey is ADIJTFMEFQGAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O5/c1-4-34-28(32)13-9-23-8-12-26(27(20-23)35-19-5-18-33-3)25-10-6-24(7-11-25)21-29-14-16-30(17-15-29)22(2)31/h6-8,10-12,20H,4-5,9,13-19,21H2,1-3H3.
What are the key properties of ethyl 3-[4-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-3-(3-methoxypropoxy)phenyl]propanoate?
ethyl 3-[4-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-3-(3-methoxypropoxy)phenyl]propanoate has a molecular weight of 482.62 g/mol, XLogP of 3.93, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-3-(3-methoxypropoxy)phenyl]propanoate is sourced from PubChem (CID 66906685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).