1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-3-phenoxypropan-1-one

C22H28N2O3 — CID 110638149

IUPAC1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-3-phenoxypropan-1-one
SMILESCc1ccc(OCCN2CCN(C(=O)CCOc3ccccc3)CC2)cc1
InChIInChI=1S/C22H28N2O3/c1-19-7-9-21(10-8-19)27-18-16-23-12-14-24(15-13-23)22(25)11-17-26-20-5-3-2-4-6-20/h2-10H,11-18H2,1H3
InChIKeyBCCNBMNYHHYHHF-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.99
Rot. Bonds8

About 1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-3-phenoxypropan-1-one

1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-3-phenoxypropan-1-one (PubChem CID 110638149) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-3-phenoxypropan-1-one.

Molecular Properties

Compound Name1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-3-phenoxypropan-1-one
PubChem CID110638149
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-3-phenoxypropan-1-one
SMILESCc1ccc(OCCN2CCN(C(=O)CCOc3ccccc3)CC2)cc1
InChIInChI=1S/C22H28N2O3/c1-19-7-9-21(10-8-19)27-18-16-23-12-14-24(15-13-23)22(25)11-17-26-20-5-3-2-4-6-20/h2-10H,11-18H2,1H3
InChIKeyBCCNBMNYHHYHHF-UHFFFAOYSA-N
XLogP2.99
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-phenoxypropan-1-one
CID 113074785
3-(4-methylphenoxy)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 60634826
1-[4-(4-methylphenyl)piperazin-1-yl]-3-phenoxypropan-1-one
CID 113075303
3-[4-(3-phenoxypropanoyl)piperazin-1-yl]-1-phenylpropan-1-one
CID 110398614
(E)-3-(4-methylphenyl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 55359738
4-amino-1-[4-(2-phenoxyethyl)piperazin-1-yl]butan-1-one
CID 119833017
1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 110798285
4-[2-(4-methylphenoxy)ethyl]-N-phenylpiperazine-1-carboxamide
CID 110638151
4,4,4-trifluoro-1-[4-(2-phenoxyethyl)piperazin-1-yl]butan-1-one
CID 70730336
3-phenoxy-1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 110817115
1-[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]-2-phenoxyethanone
CID 110638206
4-phenoxy-1-[4-(3-phenoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536243

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-3-phenoxypropan-1-one?
The IUPAC name of 1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-3-phenoxypropan-1-one (CID 110638149) is 1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-3-phenoxypropan-1-one.
What is the SMILES notation for 1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-3-phenoxypropan-1-one?
The canonical SMILES for 1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-3-phenoxypropan-1-one is Cc1ccc(OCCN2CCN(C(=O)CCOc3ccccc3)CC2)cc1.
What is the InChIKey of 1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-3-phenoxypropan-1-one?
The InChIKey is BCCNBMNYHHYHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-19-7-9-21(10-8-19)27-18-16-23-12-14-24(15-13-23)22(25)11-17-26-20-5-3-2-4-6-20/h2-10H,11-18H2,1H3.
What are the key properties of 1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-3-phenoxypropan-1-one?
1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-3-phenoxypropan-1-one has a molecular weight of 368.48 g/mol, XLogP of 2.99, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-3-phenoxypropan-1-one is sourced from PubChem (CID 110638149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).