3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl 2-[(3,4,5-triethoxyphenyl)methoxy]benzoate

C34H44N2O7 — CID 158229154

IUPAC3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl 2-[(3,4,5-triethoxyphenyl)methoxy]benzoate
SMILESCCOc1cc(COc2ccccc2C(=O)OCCCN2CCN(c3ccccc3OC)CC2)cc(OCC)c1OCC
InChIInChI=1S/C34H44N2O7/c1-5-39-31-23-26(24-32(40-6-2)33(31)41-7-3)25-43-29-15-10-8-13-27(29)34(37)42-22-12-17-35-18-20-36(21-19-35)28-14-9-11-16-30(28)38-4/h8-11,13-16,23-24H,5-7,12,17-22,25H2,1-4H3
InChIKeyGEDYSYMSQUGTQE-UHFFFAOYSA-N
MW592.73 g/mol
LogP5.84
Rot. Bonds16

About 3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl 2-[(3,4,5-triethoxyphenyl)methoxy]benzoate

3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl 2-[(3,4,5-triethoxyphenyl)methoxy]benzoate (PubChem CID 158229154) has the molecular formula C34H44N2O7 and a molecular weight of 592.73 g/mol. Its IUPAC name is 3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl 2-[(3,4,5-triethoxyphenyl)methoxy]benzoate.

Molecular Properties

Compound Name3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl 2-[(3,4,5-triethoxyphenyl)methoxy]benzoate
PubChem CID158229154
Molecular FormulaC34H44N2O7
Molecular Weight592.73 g/mol
Exact Mass592.31
IUPAC Name3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl 2-[(3,4,5-triethoxyphenyl)methoxy]benzoate
SMILESCCOc1cc(COc2ccccc2C(=O)OCCCN2CCN(c3ccccc3OC)CC2)cc(OCC)c1OCC
InChIInChI=1S/C34H44N2O7/c1-5-39-31-23-26(24-32(40-6-2)33(31)41-7-3)25-43-29-15-10-8-13-27(29)34(37)42-22-12-17-35-18-20-36(21-19-35)28-14-9-11-16-30(28)38-4/h8-11,13-16,23-24H,5-7,12,17-22,25H2,1-4H3
InChIKeyGEDYSYMSQUGTQE-UHFFFAOYSA-N
XLogP5.84
TPSA78.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.73
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl 2-[(3,4,5-triethoxyphenyl)methoxy]benzoate with MolForge

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Related Compounds

2-ethoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]benzamide
CID 13318490
methyl 4-hydroxy-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]benzoate
CID 139690579
1-(2-methoxyphenyl)-4-[3-(4-phenylmethoxyphenoxy)propyl]piperazine
CID 139690645
propyl 2-[4-(3-chloropropyl)piperazin-1-yl]benzoate
CID 10616008
4-[4-(2-ethoxyphenyl)piperazin-1-yl]butanoic acid
CID 119134368
[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]methanamine
CID 139749924
3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-amine
CID 10467259
N-[[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]methyl]pentanamide
CID 139749928
1-(2-ethoxyphenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperazine
CID 2846107
[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]phenyl]methyl carbamate
CID 44538760
3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 10849160
[2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-5-phenylmethoxyphenyl]methanol
CID 139709112

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl 2-[(3,4,5-triethoxyphenyl)methoxy]benzoate?
The IUPAC name of 3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl 2-[(3,4,5-triethoxyphenyl)methoxy]benzoate (CID 158229154) is 3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl 2-[(3,4,5-triethoxyphenyl)methoxy]benzoate.
What is the SMILES notation for 3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl 2-[(3,4,5-triethoxyphenyl)methoxy]benzoate?
The canonical SMILES for 3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl 2-[(3,4,5-triethoxyphenyl)methoxy]benzoate is CCOc1cc(COc2ccccc2C(=O)OCCCN2CCN(c3ccccc3OC)CC2)cc(OCC)c1OCC.
What is the InChIKey of 3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl 2-[(3,4,5-triethoxyphenyl)methoxy]benzoate?
The InChIKey is GEDYSYMSQUGTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N2O7/c1-5-39-31-23-26(24-32(40-6-2)33(31)41-7-3)25-43-29-15-10-8-13-27(29)34(37)42-22-12-17-35-18-20-36(21-19-35)28-14-9-11-16-30(28)38-4/h8-11,13-16,23-24H,5-7,12,17-22,25H2,1-4H3.
What are the key properties of 3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl 2-[(3,4,5-triethoxyphenyl)methoxy]benzoate?
3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl 2-[(3,4,5-triethoxyphenyl)methoxy]benzoate has a molecular weight of 592.73 g/mol, XLogP of 5.84, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl 2-[(3,4,5-triethoxyphenyl)methoxy]benzoate is sourced from PubChem (CID 158229154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).