1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one

C21H32ClN3O2 — CID 119843705

IUPAC1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one
SMILESCOc1ccc(Cl)cc1CN1CCN(C(=O)CC(C)C2CCCNC2)CC1
InChIInChI=1S/C21H32ClN3O2/c1-16(17-4-3-7-23-14-17)12-21(26)25-10-8-24(9-11-25)15-18-13-19(22)5-6-20(18)27-2/h5-6,13,16-17,23H,3-4,7-12,14-15H2,1-2H3
InChIKeyXXZYPSBMEZBFIC-UHFFFAOYSA-N
MW393.96 g/mol
LogP3.02
Rot. Bonds6

About 1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one

1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one (PubChem CID 119843705) has the molecular formula C21H32ClN3O2 and a molecular weight of 393.96 g/mol. Its IUPAC name is 1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one.

Molecular Properties

Compound Name1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one
PubChem CID119843705
Molecular FormulaC21H32ClN3O2
Molecular Weight393.96 g/mol
Exact Mass393.22
IUPAC Name1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one
SMILESCOc1ccc(Cl)cc1CN1CCN(C(=O)CC(C)C2CCCNC2)CC1
InChIInChI=1S/C21H32ClN3O2/c1-16(17-4-3-7-23-14-17)12-21(26)25-10-8-24(9-11-25)15-18-13-19(22)5-6-20(18)27-2/h5-6,13,16-17,23H,3-4,7-12,14-15H2,1-2H3
InChIKeyXXZYPSBMEZBFIC-UHFFFAOYSA-N
XLogP3.02
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.96
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one with MolForge

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Related Compounds

1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
CID 119834174
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
CID 119831323
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-piperidin-3-ylbutanamide
CID 119694366
1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 119832584
3-amino-1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119843729
1-(4-benzyl-1,4-diazepan-1-yl)-3-piperidin-3-ylbutan-1-one
CID 119399409
1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 119838146
1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 119754539
1-[4-(2-methoxyethyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 119838543
1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 119780448
1-[4-(4-chlorobenzoyl)piperidin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride
CID 119724457
1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 55588565

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one?
The IUPAC name of 1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one (CID 119843705) is 1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one.
What is the SMILES notation for 1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one?
The canonical SMILES for 1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one is COc1ccc(Cl)cc1CN1CCN(C(=O)CC(C)C2CCCNC2)CC1.
What is the InChIKey of 1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one?
The InChIKey is XXZYPSBMEZBFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClN3O2/c1-16(17-4-3-7-23-14-17)12-21(26)25-10-8-24(9-11-25)15-18-13-19(22)5-6-20(18)27-2/h5-6,13,16-17,23H,3-4,7-12,14-15H2,1-2H3.
What are the key properties of 1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one?
1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one has a molecular weight of 393.96 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one is sourced from PubChem (CID 119843705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).