[4-(4-chlorophenoxy)-3-(methylaminomethyl)phenyl]-(4-cyclopropylpiperazin-1-yl)methanone

C22H26ClN3O2 — CID 24948121

IUPAC[4-(4-chlorophenoxy)-3-(methylaminomethyl)phenyl]-(4-cyclopropylpiperazin-1-yl)methanone
SMILESCNCc1cc(C(=O)N2CCN(C3CC3)CC2)ccc1Oc1ccc(Cl)cc1
InChIInChI=1S/C22H26ClN3O2/c1-24-15-17-14-16(2-9-21(17)28-20-7-3-18(23)4-8-20)22(27)26-12-10-25(11-13-26)19-5-6-19/h2-4,7-9,14,19,24H,5-6,10-13,15H2,1H3
InChIKeyRAEJZLUTUUNZSA-UHFFFAOYSA-N
MW399.92 g/mol
LogP3.77
Rot. Bonds6

About [4-(4-chlorophenoxy)-3-(methylaminomethyl)phenyl]-(4-cyclopropylpiperazin-1-yl)methanone

[4-(4-chlorophenoxy)-3-(methylaminomethyl)phenyl]-(4-cyclopropylpiperazin-1-yl)methanone (PubChem CID 24948121) has the molecular formula C22H26ClN3O2 and a molecular weight of 399.92 g/mol. Its IUPAC name is [4-(4-chlorophenoxy)-3-(methylaminomethyl)phenyl]-(4-cyclopropylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(4-chlorophenoxy)-3-(methylaminomethyl)phenyl]-(4-cyclopropylpiperazin-1-yl)methanone
PubChem CID24948121
Molecular FormulaC22H26ClN3O2
Molecular Weight399.92 g/mol
Exact Mass399.17
IUPAC Name[4-(4-chlorophenoxy)-3-(methylaminomethyl)phenyl]-(4-cyclopropylpiperazin-1-yl)methanone
SMILESCNCc1cc(C(=O)N2CCN(C3CC3)CC2)ccc1Oc1ccc(Cl)cc1
InChIInChI=1S/C22H26ClN3O2/c1-24-15-17-14-16(2-9-21(17)28-20-7-3-18(23)4-8-20)22(27)26-12-10-25(11-13-26)19-5-6-19/h2-4,7-9,14,19,24H,5-6,10-13,15H2,1H3
InChIKeyRAEJZLUTUUNZSA-UHFFFAOYSA-N
XLogP3.77
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenoxy)-3-(methylaminomethyl)phenyl]-(4-cyclopropylpiperazin-1-yl)methanone?
The IUPAC name of [4-(4-chlorophenoxy)-3-(methylaminomethyl)phenyl]-(4-cyclopropylpiperazin-1-yl)methanone (CID 24948121) is [4-(4-chlorophenoxy)-3-(methylaminomethyl)phenyl]-(4-cyclopropylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(4-chlorophenoxy)-3-(methylaminomethyl)phenyl]-(4-cyclopropylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(4-chlorophenoxy)-3-(methylaminomethyl)phenyl]-(4-cyclopropylpiperazin-1-yl)methanone is CNCc1cc(C(=O)N2CCN(C3CC3)CC2)ccc1Oc1ccc(Cl)cc1.
What is the InChIKey of [4-(4-chlorophenoxy)-3-(methylaminomethyl)phenyl]-(4-cyclopropylpiperazin-1-yl)methanone?
The InChIKey is RAEJZLUTUUNZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2/c1-24-15-17-14-16(2-9-21(17)28-20-7-3-18(23)4-8-20)22(27)26-12-10-25(11-13-26)19-5-6-19/h2-4,7-9,14,19,24H,5-6,10-13,15H2,1H3.
What are the key properties of [4-(4-chlorophenoxy)-3-(methylaminomethyl)phenyl]-(4-cyclopropylpiperazin-1-yl)methanone?
[4-(4-chlorophenoxy)-3-(methylaminomethyl)phenyl]-(4-cyclopropylpiperazin-1-yl)methanone has a molecular weight of 399.92 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenoxy)-3-(methylaminomethyl)phenyl]-(4-cyclopropylpiperazin-1-yl)methanone is sourced from PubChem (CID 24948121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).