ethyl 2-[2-phenylmethoxy-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetate;dihydrochloride

C27H33Cl2N3O4 — CID 18403870

IUPACethyl 2-[2-phenylmethoxy-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetate;dihydrochloride
SMILESCCOC(=O)COc1cc(CN2CCN(c3ccccn3)CC2)ccc1OCc1ccccc1.Cl.Cl
InChIInChI=1S/C27H31N3O4.2ClH/c1-2-32-27(31)21-34-25-18-23(11-12-24(25)33-20-22-8-4-3-5-9-22)19-29-14-16-30(17-15-29)26-10-6-7-13-28-26;;/h3-13,18H,2,14-17,19-21H2,1H3;2*1H
InChIKeyANCOTGBFYPPHTC-UHFFFAOYSA-N
MW534.48 g/mol
LogP4.77
Rot. Bonds10

About ethyl 2-[2-phenylmethoxy-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetate;dihydrochloride

ethyl 2-[2-phenylmethoxy-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetate;dihydrochloride (PubChem CID 18403870) has the molecular formula C27H33Cl2N3O4 and a molecular weight of 534.48 g/mol. Its IUPAC name is ethyl 2-[2-phenylmethoxy-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetate;dihydrochloride.

Molecular Properties

Compound Nameethyl 2-[2-phenylmethoxy-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetate;dihydrochloride
PubChem CID18403870
Molecular FormulaC27H33Cl2N3O4
Molecular Weight534.48 g/mol
Exact Mass533.18
IUPAC Nameethyl 2-[2-phenylmethoxy-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetate;dihydrochloride
SMILESCCOC(=O)COc1cc(CN2CCN(c3ccccn3)CC2)ccc1OCc1ccccc1.Cl.Cl
InChIInChI=1S/C27H31N3O4.2ClH/c1-2-32-27(31)21-34-25-18-23(11-12-24(25)33-20-22-8-4-3-5-9-22)19-29-14-16-30(17-15-29)26-10-6-7-13-28-26;;/h3-13,18H,2,14-17,19-21H2,1H3;2*1H
InChIKeyANCOTGBFYPPHTC-UHFFFAOYSA-N
XLogP4.77
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.48
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[2-phenylmethoxy-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetate;dihydrochloride with MolForge

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Related Compounds

ethyl 2-[2-phenylmethoxy-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetate
CID 18403871
1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 2900377
1-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methyl]-4-pyridin-2-ylpiperazine
CID 91246630
1-(2-ethoxyphenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperazine
CID 2846107
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-4-pyridin-2-ylpiperazine
CID 10131909
(4-chlorophenyl)methyl N-[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]carbamate
CID 171824774
(4-methoxyphenyl)methyl N-[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]carbamate
CID 171824521
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine;oxalic acid
CID 23724207
1-(naphthalen-2-ylmethyl)-4-pyridin-2-ylpiperazine
CID 764826
2-phenylmethoxy-5-(pyrrolidin-1-ylmethyl)benzoic acid;hydrochloride
CID 171385071
N-[[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]methyl]ethanamine
CID 174676265
2-(2-methoxy-4-methylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 18104765

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-phenylmethoxy-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetate;dihydrochloride?
The IUPAC name of ethyl 2-[2-phenylmethoxy-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetate;dihydrochloride (CID 18403870) is ethyl 2-[2-phenylmethoxy-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetate;dihydrochloride.
What is the SMILES notation for ethyl 2-[2-phenylmethoxy-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetate;dihydrochloride?
The canonical SMILES for ethyl 2-[2-phenylmethoxy-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetate;dihydrochloride is CCOC(=O)COc1cc(CN2CCN(c3ccccn3)CC2)ccc1OCc1ccccc1.Cl.Cl.
What is the InChIKey of ethyl 2-[2-phenylmethoxy-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetate;dihydrochloride?
The InChIKey is ANCOTGBFYPPHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4.2ClH/c1-2-32-27(31)21-34-25-18-23(11-12-24(25)33-20-22-8-4-3-5-9-22)19-29-14-16-30(17-15-29)26-10-6-7-13-28-26;;/h3-13,18H,2,14-17,19-21H2,1H3;2*1H.
What are the key properties of ethyl 2-[2-phenylmethoxy-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetate;dihydrochloride?
ethyl 2-[2-phenylmethoxy-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetate;dihydrochloride has a molecular weight of 534.48 g/mol, XLogP of 4.77, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-phenylmethoxy-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetate;dihydrochloride is sourced from PubChem (CID 18403870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).