(3,4-dimethoxyphenyl) 2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]acetate;dihydrochloride

C29H36Cl2N2O5 — CID 67924673

IUPAC(3,4-dimethoxyphenyl) 2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]acetate;dihydrochloride
SMILESCOc1ccc(OC(=O)COCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1OC.Cl.Cl
InChIInChI=1S/C29H34N2O5.2ClH/c1-33-26-14-13-25(21-27(26)34-2)36-28(32)22-35-20-19-30-15-17-31(18-16-30)29(23-9-5-3-6-10-23)24-11-7-4-8-12-24;;/h3-14,21,29H,15-20,22H2,1-2H3;2*1H
InChIKeyOMIQPUUSNSQAAX-UHFFFAOYSA-N
MW563.52 g/mol
LogP4.88
Rot. Bonds11

About (3,4-dimethoxyphenyl) 2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]acetate;dihydrochloride

(3,4-dimethoxyphenyl) 2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]acetate;dihydrochloride (PubChem CID 67924673) has the molecular formula C29H36Cl2N2O5 and a molecular weight of 563.52 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl) 2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]acetate;dihydrochloride.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl) 2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]acetate;dihydrochloride
PubChem CID67924673
Molecular FormulaC29H36Cl2N2O5
Molecular Weight563.52 g/mol
Exact Mass562.20
IUPAC Name(3,4-dimethoxyphenyl) 2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]acetate;dihydrochloride
SMILESCOc1ccc(OC(=O)COCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1OC.Cl.Cl
InChIInChI=1S/C29H34N2O5.2ClH/c1-33-26-14-13-25(21-27(26)34-2)36-28(32)22-35-20-19-30-15-17-31(18-16-30)29(23-9-5-3-6-10-23)24-11-7-4-8-12-24;;/h3-14,21,29H,15-20,22H2,1-2H3;2*1H
InChIKeyOMIQPUUSNSQAAX-UHFFFAOYSA-N
XLogP4.88
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.52
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate
CID 608480
chloro 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate
CID 176914942
2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide;dihydrochloride
CID 175673427
2-[2-[4-[(R)-(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid
CID 76968869
2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide;2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide
CID 121489204
5-[4-[2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]ethoxy]-3-methoxyphenyl]penta-2,4-dienoic acid
CID 139715611
2-(4-benzhydrylpiperazin-1-yl)ethyl acetate
CID 57189910
(E)-N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 13362842
2-(4-benzhydrylpiperazin-1-yl)-1-(2,4-dimethoxyphenyl)ethanol
CID 10071478
[4-(methylamino)-4-oxobutan-2-yl] 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate
CID 67989743
2-[2-chloroethyl(methyl)amino]ethyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate
CID 91435889
3-(4-benzhydrylpiperazin-1-yl)-1-(3-methylphenyl)propan-1-one
CID 15645947

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl) 2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]acetate;dihydrochloride?
The IUPAC name of (3,4-dimethoxyphenyl) 2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]acetate;dihydrochloride (CID 67924673) is (3,4-dimethoxyphenyl) 2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]acetate;dihydrochloride.
What is the SMILES notation for (3,4-dimethoxyphenyl) 2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]acetate;dihydrochloride?
The canonical SMILES for (3,4-dimethoxyphenyl) 2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]acetate;dihydrochloride is COc1ccc(OC(=O)COCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1OC.Cl.Cl.
What is the InChIKey of (3,4-dimethoxyphenyl) 2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]acetate;dihydrochloride?
The InChIKey is OMIQPUUSNSQAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O5.2ClH/c1-33-26-14-13-25(21-27(26)34-2)36-28(32)22-35-20-19-30-15-17-31(18-16-30)29(23-9-5-3-6-10-23)24-11-7-4-8-12-24;;/h3-14,21,29H,15-20,22H2,1-2H3;2*1H.
What are the key properties of (3,4-dimethoxyphenyl) 2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]acetate;dihydrochloride?
(3,4-dimethoxyphenyl) 2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]acetate;dihydrochloride has a molecular weight of 563.52 g/mol, XLogP of 4.88, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl) 2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]acetate;dihydrochloride is sourced from PubChem (CID 67924673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).