1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one

C20H30ClN3O — CID 119832674

IUPAC1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
SMILESCC(CC(=O)N1CCN(Cc2cccc(Cl)c2)CC1)C1CCNCC1
InChIInChI=1S/C20H30ClN3O/c1-16(18-5-7-22-8-6-18)13-20(25)24-11-9-23(10-12-24)15-17-3-2-4-19(21)14-17/h2-4,14,16,18,22H,5-13,15H2,1H3
InChIKeyIYJZBEOEBAIENZ-UHFFFAOYSA-N
MW363.93 g/mol
LogP3.01
Rot. Bonds5

About 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one

1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one (PubChem CID 119832674) has the molecular formula C20H30ClN3O and a molecular weight of 363.93 g/mol. Its IUPAC name is 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one.

Molecular Properties

Compound Name1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
PubChem CID119832674
Molecular FormulaC20H30ClN3O
Molecular Weight363.93 g/mol
Exact Mass363.21
IUPAC Name1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
SMILESCC(CC(=O)N1CCN(Cc2cccc(Cl)c2)CC1)C1CCNCC1
InChIInChI=1S/C20H30ClN3O/c1-16(18-5-7-22-8-6-18)13-20(25)24-11-9-23(10-12-24)15-17-3-2-4-19(21)14-17/h2-4,14,16,18,22H,5-13,15H2,1H3
InChIKeyIYJZBEOEBAIENZ-UHFFFAOYSA-N
XLogP3.01
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.93
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-piperidin-4-ylbutanamide
CID 119872755
1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119720804
1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119834691
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119843578
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
CID 119831323
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride
CID 119829102
3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982286
1-(4-benzyl-1,4-diazepan-1-yl)-3-piperidin-3-ylbutan-1-one
CID 119399409
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone
CID 119832684
1-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119756701
2-(3-chlorophenyl)-1-[4-(piperidin-4-ylmethyl)piperazin-1-yl]ethanone;hydrochloride
CID 119932156
1-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119710258

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one?
The IUPAC name of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one (CID 119832674) is 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one.
What is the SMILES notation for 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one?
The canonical SMILES for 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one is CC(CC(=O)N1CCN(Cc2cccc(Cl)c2)CC1)C1CCNCC1.
What is the InChIKey of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one?
The InChIKey is IYJZBEOEBAIENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN3O/c1-16(18-5-7-22-8-6-18)13-20(25)24-11-9-23(10-12-24)15-17-3-2-4-19(21)14-17/h2-4,14,16,18,22H,5-13,15H2,1H3.
What are the key properties of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one?
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one has a molecular weight of 363.93 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one is sourced from PubChem (CID 119832674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).