2-[4-[3-(2,3-dichlorophenyl)propanoyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one

C21H29Cl2N3O2 — CID 86890836

IUPAC2-[4-[3-(2,3-dichlorophenyl)propanoyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
SMILESCC(C(=O)N1CCCCC1)N1CCN(C(=O)CCc2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C21H29Cl2N3O2/c1-16(21(28)26-10-3-2-4-11-26)24-12-14-25(15-13-24)19(27)9-8-17-6-5-7-18(22)20(17)23/h5-7,16H,2-4,8-15H2,1H3
InChIKeyQACLAUMCRRQFPH-UHFFFAOYSA-N
MW426.39 g/mol
LogP3.47
Rot. Bonds5

About 2-[4-[3-(2,3-dichlorophenyl)propanoyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one

2-[4-[3-(2,3-dichlorophenyl)propanoyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one (PubChem CID 86890836) has the molecular formula C21H29Cl2N3O2 and a molecular weight of 426.39 g/mol. Its IUPAC name is 2-[4-[3-(2,3-dichlorophenyl)propanoyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-[4-[3-(2,3-dichlorophenyl)propanoyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
PubChem CID86890836
Molecular FormulaC21H29Cl2N3O2
Molecular Weight426.39 g/mol
Exact Mass425.16
IUPAC Name2-[4-[3-(2,3-dichlorophenyl)propanoyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
SMILESCC(C(=O)N1CCCCC1)N1CCN(C(=O)CCc2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C21H29Cl2N3O2/c1-16(21(28)26-10-3-2-4-11-26)24-12-14-25(15-13-24)19(27)9-8-17-6-5-7-18(22)20(17)23/h5-7,16H,2-4,8-15H2,1H3
InChIKeyQACLAUMCRRQFPH-UHFFFAOYSA-N
XLogP3.47
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2-chlorophenyl)piperazin-1-yl]-3-(2,3-dichlorophenyl)propan-1-one
CID 55684386
2-[4-(3-aminopropanoyl)piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 119898989
2-[4-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 86891190
1-[4-[3-(2-aminophenyl)propanoyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 120609476
4-amino-1-[4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperazin-1-yl]pentan-1-one
CID 120565930
(2S)-2-[4-[(2-chloro-6-methoxyphenyl)methyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 97160455
3-(2-chlorophenyl)-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]propan-1-one
CID 94719688
8-methyl-3-[3-oxo-3-[4-(1-oxo-1-piperidin-1-ylpropan-2-yl)piperazin-1-yl]propyl]quinazolin-4-one
CID 86890883
(2S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 41103121
2-(4-butanoyl-1,4-diazepan-1-yl)-N-(2-chlorophenyl)propanamide
CID 47068779
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-[4-(1-oxo-1-piperidin-1-ylpropan-2-yl)piperazin-1-yl]butane-1,4-dione
CID 86890818
4-(methylamino)-1-[4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperazin-1-yl]butan-1-one
CID 119898937

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2,3-dichlorophenyl)propanoyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one?
The IUPAC name of 2-[4-[3-(2,3-dichlorophenyl)propanoyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one (CID 86890836) is 2-[4-[3-(2,3-dichlorophenyl)propanoyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 2-[4-[3-(2,3-dichlorophenyl)propanoyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for 2-[4-[3-(2,3-dichlorophenyl)propanoyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one is CC(C(=O)N1CCCCC1)N1CCN(C(=O)CCc2cccc(Cl)c2Cl)CC1.
What is the InChIKey of 2-[4-[3-(2,3-dichlorophenyl)propanoyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one?
The InChIKey is QACLAUMCRRQFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29Cl2N3O2/c1-16(21(28)26-10-3-2-4-11-26)24-12-14-25(15-13-24)19(27)9-8-17-6-5-7-18(22)20(17)23/h5-7,16H,2-4,8-15H2,1H3.
What are the key properties of 2-[4-[3-(2,3-dichlorophenyl)propanoyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one?
2-[4-[3-(2,3-dichlorophenyl)propanoyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one has a molecular weight of 426.39 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2,3-dichlorophenyl)propanoyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 86890836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).