[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[3-[(4-ethoxyphenoxy)methyl]phenyl]methanone

C27H29ClN2O3 — CID 19294869

IUPAC[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[3-[(4-ethoxyphenoxy)methyl]phenyl]methanone
SMILESCCOc1ccc(OCc2cccc(C(=O)N3CCN(Cc4ccccc4Cl)CC3)c2)cc1
InChIInChI=1S/C27H29ClN2O3/c1-2-32-24-10-12-25(13-11-24)33-20-21-6-5-8-22(18-21)27(31)30-16-14-29(15-17-30)19-23-7-3-4-9-26(23)28/h3-13,18H,2,14-17,19-20H2,1H3
InChIKeySDYBBKAWPMQVEG-UHFFFAOYSA-N
MW464.99 g/mol
LogP5.28
Rot. Bonds8

About [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[3-[(4-ethoxyphenoxy)methyl]phenyl]methanone

[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[3-[(4-ethoxyphenoxy)methyl]phenyl]methanone (PubChem CID 19294869) has the molecular formula C27H29ClN2O3 and a molecular weight of 464.99 g/mol. Its IUPAC name is [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[3-[(4-ethoxyphenoxy)methyl]phenyl]methanone.

Molecular Properties

Compound Name[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[3-[(4-ethoxyphenoxy)methyl]phenyl]methanone
PubChem CID19294869
Molecular FormulaC27H29ClN2O3
Molecular Weight464.99 g/mol
Exact Mass464.19
IUPAC Name[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[3-[(4-ethoxyphenoxy)methyl]phenyl]methanone
SMILESCCOc1ccc(OCc2cccc(C(=O)N3CCN(Cc4ccccc4Cl)CC3)c2)cc1
InChIInChI=1S/C27H29ClN2O3/c1-2-32-24-10-12-25(13-11-24)33-20-21-6-5-8-22(18-21)27(31)30-16-14-29(15-17-30)19-23-7-3-4-9-26(23)28/h3-13,18H,2,14-17,19-20H2,1H3
InChIKeySDYBBKAWPMQVEG-UHFFFAOYSA-N
XLogP5.28
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.99
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[3-[(4-ethoxyphenoxy)methyl]phenyl]methanone with MolForge

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Related Compounds

[3-[(4-ethoxyphenoxy)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325261
[3-[(4-tert-butylphenoxy)methyl]phenyl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19296973
[3-[(4-ethoxyphenoxy)methyl]phenyl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19333949
(4-benzylpiperazin-1-yl)-[3-[(2-chlorophenoxy)methyl]phenyl]methanone
CID 19289215
[3-[(4-chlorophenoxy)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325225
[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19294863
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]methanone
CID 19323563
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid
CID 17366016
[3-[(3-bromophenoxy)methyl]phenyl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19327565
[3-[(2,4-dichlorophenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19327369
[3-[(2-chloro-5-methylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19327438
[3-[(4-chlorophenoxy)methyl]phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572606

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[3-[(4-ethoxyphenoxy)methyl]phenyl]methanone?
The IUPAC name of [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[3-[(4-ethoxyphenoxy)methyl]phenyl]methanone (CID 19294869) is [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[3-[(4-ethoxyphenoxy)methyl]phenyl]methanone.
What is the SMILES notation for [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[3-[(4-ethoxyphenoxy)methyl]phenyl]methanone?
The canonical SMILES for [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[3-[(4-ethoxyphenoxy)methyl]phenyl]methanone is CCOc1ccc(OCc2cccc(C(=O)N3CCN(Cc4ccccc4Cl)CC3)c2)cc1.
What is the InChIKey of [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[3-[(4-ethoxyphenoxy)methyl]phenyl]methanone?
The InChIKey is SDYBBKAWPMQVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O3/c1-2-32-24-10-12-25(13-11-24)33-20-21-6-5-8-22(18-21)27(31)30-16-14-29(15-17-30)19-23-7-3-4-9-26(23)28/h3-13,18H,2,14-17,19-20H2,1H3.
What are the key properties of [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[3-[(4-ethoxyphenoxy)methyl]phenyl]methanone?
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[3-[(4-ethoxyphenoxy)methyl]phenyl]methanone has a molecular weight of 464.99 g/mol, XLogP of 5.28, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[3-[(4-ethoxyphenoxy)methyl]phenyl]methanone is sourced from PubChem (CID 19294869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).