[4-(3-methoxyphenoxy)-3-(methylaminomethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone

C23H31N3O3 — CID 24947752

IUPAC[4-(3-methoxyphenoxy)-3-(methylaminomethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCNCc1cc(C(=O)N2CCN(C(C)C)CC2)ccc1Oc1cccc(OC)c1
InChIInChI=1S/C23H31N3O3/c1-17(2)25-10-12-26(13-11-25)23(27)18-8-9-22(19(14-18)16-24-3)29-21-7-5-6-20(15-21)28-4/h5-9,14-15,17,24H,10-13,16H2,1-4H3
InChIKeyXQRFKDJVDZKQDO-UHFFFAOYSA-N
MW397.52 g/mol
LogP3.37
Rot. Bonds7

About [4-(3-methoxyphenoxy)-3-(methylaminomethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone

[4-(3-methoxyphenoxy)-3-(methylaminomethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 24947752) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is [4-(3-methoxyphenoxy)-3-(methylaminomethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(3-methoxyphenoxy)-3-(methylaminomethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
PubChem CID24947752
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name[4-(3-methoxyphenoxy)-3-(methylaminomethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCNCc1cc(C(=O)N2CCN(C(C)C)CC2)ccc1Oc1cccc(OC)c1
InChIInChI=1S/C23H31N3O3/c1-17(2)25-10-12-26(13-11-25)23(27)18-8-9-22(19(14-18)16-24-3)29-21-7-5-6-20(15-21)28-4/h5-9,14-15,17,24H,10-13,16H2,1-4H3
InChIKeyXQRFKDJVDZKQDO-UHFFFAOYSA-N
XLogP3.37
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(3-methoxyphenoxy)-3-(methylaminomethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [4-(3-methoxyphenoxy)-3-(methylaminomethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone (CID 24947752) is [4-(3-methoxyphenoxy)-3-(methylaminomethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(3-methoxyphenoxy)-3-(methylaminomethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(3-methoxyphenoxy)-3-(methylaminomethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone is CNCc1cc(C(=O)N2CCN(C(C)C)CC2)ccc1Oc1cccc(OC)c1.
What is the InChIKey of [4-(3-methoxyphenoxy)-3-(methylaminomethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The InChIKey is XQRFKDJVDZKQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-17(2)25-10-12-26(13-11-25)23(27)18-8-9-22(19(14-18)16-24-3)29-21-7-5-6-20(15-21)28-4/h5-9,14-15,17,24H,10-13,16H2,1-4H3.
What are the key properties of [4-(3-methoxyphenoxy)-3-(methylaminomethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
[4-(3-methoxyphenoxy)-3-(methylaminomethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 397.52 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methoxyphenoxy)-3-(methylaminomethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 24947752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).