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

C28H31ClN2O2 — CID 19323563

IUPAC[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]methanone
SMILESCC(C)c1ccc(OCc2cccc(C(=O)N3CCN(Cc4cccc(Cl)c4)CC3)c2)cc1
InChIInChI=1S/C28H31ClN2O2/c1-21(2)24-9-11-27(12-10-24)33-20-23-6-3-7-25(17-23)28(32)31-15-13-30(14-16-31)19-22-5-4-8-26(29)18-22/h3-12,17-18,21H,13-16,19-20H2,1-2H3
InChIKeyUKSFCLFCRYRKKC-UHFFFAOYSA-N
MW463.02 g/mol
LogP6.00
Rot. Bonds7

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

[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]methanone (PubChem CID 19323563) has the molecular formula C28H31ClN2O2 and a molecular weight of 463.02 g/mol. Its IUPAC name is [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]methanone.

Molecular Properties

Compound Name[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]methanone
PubChem CID19323563
Molecular FormulaC28H31ClN2O2
Molecular Weight463.02 g/mol
Exact Mass462.21
IUPAC Name[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]methanone
SMILESCC(C)c1ccc(OCc2cccc(C(=O)N3CCN(Cc4cccc(Cl)c4)CC3)c2)cc1
InChIInChI=1S/C28H31ClN2O2/c1-21(2)24-9-11-27(12-10-24)33-20-23-6-3-7-25(17-23)28(32)31-15-13-30(14-16-31)19-22-5-4-8-26(29)18-22/h3-12,17-18,21H,13-16,19-20H2,1-2H3
InChIKeyUKSFCLFCRYRKKC-UHFFFAOYSA-N
XLogP6.00
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.02
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]methanone
CID 19297363
[3-[(4-chlorophenoxy)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325225
[3-[(3-bromophenoxy)methyl]phenyl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19323572
[3-[(4-chloro-2-methylphenoxy)methyl]phenyl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19323630
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[4-(pyridin-4-ylmethoxy)phenyl]methanone
CID 36998498
[3-[(4-ethoxyphenoxy)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325261
[3-[(4-chlorophenoxy)methyl]phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572606
[3-[(4-bromophenoxy)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325231
[3-[(4-tert-butylphenoxy)methyl]phenyl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19296973
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[3-[(4-ethoxyphenoxy)methyl]phenyl]methanone
CID 19294869
[3-[(4-ethylphenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329553
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[3-[(4-nitrophenoxy)methyl]phenyl]methanone
CID 19325302

Frequently Asked Questions

What is the IUPAC name of [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]methanone?
The IUPAC name of [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]methanone (CID 19323563) is [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]methanone.
What is the SMILES notation for [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]methanone?
The canonical SMILES for [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]methanone is CC(C)c1ccc(OCc2cccc(C(=O)N3CCN(Cc4cccc(Cl)c4)CC3)c2)cc1.
What is the InChIKey of [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]methanone?
The InChIKey is UKSFCLFCRYRKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O2/c1-21(2)24-9-11-27(12-10-24)33-20-23-6-3-7-25(17-23)28(32)31-15-13-30(14-16-31)19-22-5-4-8-26(29)18-22/h3-12,17-18,21H,13-16,19-20H2,1-2H3.
What are the key properties of [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]methanone?
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]methanone has a molecular weight of 463.02 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]methanone is sourced from PubChem (CID 19323563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).