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

C22H28ClN3O2 — CID 24947753

IUPAC[4-(4-chlorophenoxy)-3-(methylaminomethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCNCc1cc(C(=O)N2CCN(C(C)C)CC2)ccc1Oc1ccc(Cl)cc1
InChIInChI=1S/C22H28ClN3O2/c1-16(2)25-10-12-26(13-11-25)22(27)17-4-9-21(18(14-17)15-24-3)28-20-7-5-19(23)6-8-20/h4-9,14,16,24H,10-13,15H2,1-3H3
InChIKeyWZXBWZLVHBHFDT-UHFFFAOYSA-N
MW401.94 g/mol
LogP4.02
Rot. Bonds6

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

[4-(4-chlorophenoxy)-3-(methylaminomethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 24947753) has the molecular formula C22H28ClN3O2 and a molecular weight of 401.94 g/mol. Its IUPAC name is [4-(4-chlorophenoxy)-3-(methylaminomethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(4-chlorophenoxy)-3-(methylaminomethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
PubChem CID24947753
Molecular FormulaC22H28ClN3O2
Molecular Weight401.94 g/mol
Exact Mass401.19
IUPAC Name[4-(4-chlorophenoxy)-3-(methylaminomethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCNCc1cc(C(=O)N2CCN(C(C)C)CC2)ccc1Oc1ccc(Cl)cc1
InChIInChI=1S/C22H28ClN3O2/c1-16(2)25-10-12-26(13-11-25)22(27)17-4-9-21(18(14-17)15-24-3)28-20-7-5-19(23)6-8-20/h4-9,14,16,24H,10-13,15H2,1-3H3
InChIKeyWZXBWZLVHBHFDT-UHFFFAOYSA-N
XLogP4.02
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 54.02
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-propan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [4-(4-chlorophenoxy)-3-(methylaminomethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone (CID 24947753) is [4-(4-chlorophenoxy)-3-(methylaminomethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(4-chlorophenoxy)-3-(methylaminomethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(4-chlorophenoxy)-3-(methylaminomethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone is CNCc1cc(C(=O)N2CCN(C(C)C)CC2)ccc1Oc1ccc(Cl)cc1.
What is the InChIKey of [4-(4-chlorophenoxy)-3-(methylaminomethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The InChIKey is WZXBWZLVHBHFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O2/c1-16(2)25-10-12-26(13-11-25)22(27)17-4-9-21(18(14-17)15-24-3)28-20-7-5-19(23)6-8-20/h4-9,14,16,24H,10-13,15H2,1-3H3.
What are the key properties of [4-(4-chlorophenoxy)-3-(methylaminomethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
[4-(4-chlorophenoxy)-3-(methylaminomethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 401.94 g/mol, XLogP of 4.02, 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-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 24947753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).