1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one

C21H30ClN3O2 — CID 119720804

IUPAC1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
SMILESCC(CC(=O)N1CCN(C(=O)Cc2ccc(Cl)cc2)CC1)C1CCNCC1
InChIInChI=1S/C21H30ClN3O2/c1-16(18-6-8-23-9-7-18)14-20(26)24-10-12-25(13-11-24)21(27)15-17-2-4-19(22)5-3-17/h2-5,16,18,23H,6-15H2,1H3
InChIKeyMFXRSEAUSDBTDH-UHFFFAOYSA-N
MW391.94 g/mol
LogP2.58
Rot. Bonds5

About 1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one

1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one (PubChem CID 119720804) has the molecular formula C21H30ClN3O2 and a molecular weight of 391.94 g/mol. Its IUPAC name is 1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one.

Molecular Properties

Compound Name1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
PubChem CID119720804
Molecular FormulaC21H30ClN3O2
Molecular Weight391.94 g/mol
Exact Mass391.20
IUPAC Name1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
SMILESCC(CC(=O)N1CCN(C(=O)Cc2ccc(Cl)cc2)CC1)C1CCNCC1
InChIInChI=1S/C21H30ClN3O2/c1-16(18-6-8-23-9-7-18)14-20(26)24-10-12-25(13-11-24)21(27)15-17-2-4-19(22)5-3-17/h2-5,16,18,23H,6-15H2,1H3
InChIKeyMFXRSEAUSDBTDH-UHFFFAOYSA-N
XLogP2.58
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.94
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-chlorophenyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119843578
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride
CID 119829102
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119832674
2-(4-chlorophenyl)-1-[4-(piperidine-4-carbonyl)piperazin-1-yl]ethanone
CID 119287935
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
CID 119831323
3-amino-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]butan-1-one;hydrochloride
CID 119720809
1-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119756701
3-piperidin-4-yl-1-pyrrolidin-1-ylbutan-1-one;hydrochloride
CID 119669978
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(4-chlorophenyl)ethanone
CID 63596377
1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119834691
2-(4-chlorophenyl)-1-[4-(piperidin-4-ylmethyl)piperazin-1-yl]ethanone;hydrochloride
CID 119930221
1-(4-benzylsulfonylpiperazin-1-yl)-3-piperidin-4-ylbutan-1-one
CID 119687248

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one?
The IUPAC name of 1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one (CID 119720804) is 1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one.
What is the SMILES notation for 1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one?
The canonical SMILES for 1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one is CC(CC(=O)N1CCN(C(=O)Cc2ccc(Cl)cc2)CC1)C1CCNCC1.
What is the InChIKey of 1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one?
The InChIKey is MFXRSEAUSDBTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN3O2/c1-16(18-6-8-23-9-7-18)14-20(26)24-10-12-25(13-11-24)21(27)15-17-2-4-19(22)5-3-17/h2-5,16,18,23H,6-15H2,1H3.
What are the key properties of 1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one?
1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one has a molecular weight of 391.94 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one is sourced from PubChem (CID 119720804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).