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

C23H28ClN3O2 — CID 24946667

IUPAC[4-(4-chlorophenoxy)-3-(methylaminomethyl)phenyl]-(4-cyclobutylpiperazin-1-yl)methanone
SMILESCNCc1cc(C(=O)N2CCN(C3CCC3)CC2)ccc1Oc1ccc(Cl)cc1
InChIInChI=1S/C23H28ClN3O2/c1-25-16-18-15-17(5-10-22(18)29-21-8-6-19(24)7-9-21)23(28)27-13-11-26(12-14-27)20-3-2-4-20/h5-10,15,20,25H,2-4,11-14,16H2,1H3
InChIKeyLKRPIMOVLOWXBL-UHFFFAOYSA-N
MW413.95 g/mol
LogP4.16
Rot. Bonds6

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

[4-(4-chlorophenoxy)-3-(methylaminomethyl)phenyl]-(4-cyclobutylpiperazin-1-yl)methanone (PubChem CID 24946667) has the molecular formula C23H28ClN3O2 and a molecular weight of 413.95 g/mol. Its IUPAC name is [4-(4-chlorophenoxy)-3-(methylaminomethyl)phenyl]-(4-cyclobutylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(4-chlorophenoxy)-3-(methylaminomethyl)phenyl]-(4-cyclobutylpiperazin-1-yl)methanone
PubChem CID24946667
Molecular FormulaC23H28ClN3O2
Molecular Weight413.95 g/mol
Exact Mass413.19
IUPAC Name[4-(4-chlorophenoxy)-3-(methylaminomethyl)phenyl]-(4-cyclobutylpiperazin-1-yl)methanone
SMILESCNCc1cc(C(=O)N2CCN(C3CCC3)CC2)ccc1Oc1ccc(Cl)cc1
InChIInChI=1S/C23H28ClN3O2/c1-25-16-18-15-17(5-10-22(18)29-21-8-6-19(24)7-9-21)23(28)27-13-11-26(12-14-27)20-3-2-4-20/h5-10,15,20,25H,2-4,11-14,16H2,1H3
InChIKeyLKRPIMOVLOWXBL-UHFFFAOYSA-N
XLogP4.16
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-Cyclopropyl-[1,4]diazepan-1-yl)-[4-(3,4-dichloro-phenoxy)-3-methylaminomethyl-phenyl]-methanone
CID 24855884
(4-Cyclopropyl-1,4-diazepan-1-yl)-[4-(3-fluorophenoxy)-3-(methylaminomethyl)phenyl]methanone
CID 24855918
(4-Cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-phenoxyphenyl]methanone
CID 24855949
[4-(3-Chloro-4-fluorophenoxy)-3-(methylaminomethyl)phenyl]-(4-cyclopropyl-1,4-diazepan-1-yl)methanone
CID 24855979
[4-(4-Chloro-2-fluorophenoxy)-3-(methylaminomethyl)phenyl]-(4-cyclopropyl-1,4-diazepan-1-yl)methanone
CID 24855980
(4-Cyclopropyl-1,4-diazepan-1-yl)-[4-(4-fluorophenoxy)-3-(methylaminomethyl)phenyl]methanone
CID 24856012
(4-Cyclopropyl-1,4-diazepan-1-yl)-[4-(2-fluorophenoxy)-3-(methylaminomethyl)phenyl]methanone
CID 24856108
[4-(4-Chlorophenoxy)-3-(methylaminomethyl)phenyl]-(4-cyclopropyl-1,4-diazepan-1-yl)methanone
CID 44455512
[4-(3-Chlorophenoxy)-3-(methylaminomethyl)phenyl]-(4-cyclopropyl-1,4-diazepan-1-yl)methanone
CID 44455822
[4-(4-Chlorophenoxy)-3-(methylaminomethyl)phenyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
CID 44455850
[4-(3-Chlorophenoxy)-3-(methylaminomethyl)phenyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
CID 44455851
N-benzyl-3-[(4-chlorophenoxy)methyl]benzamide
CID 1004926

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenoxy)-3-(methylaminomethyl)phenyl]-(4-cyclobutylpiperazin-1-yl)methanone?
The IUPAC name of [4-(4-chlorophenoxy)-3-(methylaminomethyl)phenyl]-(4-cyclobutylpiperazin-1-yl)methanone (CID 24946667) is [4-(4-chlorophenoxy)-3-(methylaminomethyl)phenyl]-(4-cyclobutylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(4-chlorophenoxy)-3-(methylaminomethyl)phenyl]-(4-cyclobutylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(4-chlorophenoxy)-3-(methylaminomethyl)phenyl]-(4-cyclobutylpiperazin-1-yl)methanone is CNCc1cc(C(=O)N2CCN(C3CCC3)CC2)ccc1Oc1ccc(Cl)cc1.
What is the InChIKey of [4-(4-chlorophenoxy)-3-(methylaminomethyl)phenyl]-(4-cyclobutylpiperazin-1-yl)methanone?
The InChIKey is LKRPIMOVLOWXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O2/c1-25-16-18-15-17(5-10-22(18)29-21-8-6-19(24)7-9-21)23(28)27-13-11-26(12-14-27)20-3-2-4-20/h5-10,15,20,25H,2-4,11-14,16H2,1H3.
What are the key properties of [4-(4-chlorophenoxy)-3-(methylaminomethyl)phenyl]-(4-cyclobutylpiperazin-1-yl)methanone?
[4-(4-chlorophenoxy)-3-(methylaminomethyl)phenyl]-(4-cyclobutylpiperazin-1-yl)methanone has a molecular weight of 413.95 g/mol, XLogP of 4.16, 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-cyclobutylpiperazin-1-yl)methanone is sourced from PubChem (CID 24946667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).