3-(4-chlorophenyl)-1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-2-methylpropan-1-one

C21H32ClN3O2 — CID 110420494

IUPAC3-(4-chlorophenyl)-1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCCN(CC)CCC(=O)N1CCN(C(=O)C(C)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H32ClN3O2/c1-4-23(5-2)11-10-20(26)24-12-14-25(15-13-24)21(27)17(3)16-18-6-8-19(22)9-7-18/h6-9,17H,4-5,10-16H2,1-3H3
InChIKeyMNVRZXBJTUHKJC-UHFFFAOYSA-N
MW393.96 g/mol
LogP2.92
Rot. Bonds8

About 3-(4-chlorophenyl)-1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-2-methylpropan-1-one

3-(4-chlorophenyl)-1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 110420494) has the molecular formula C21H32ClN3O2 and a molecular weight of 393.96 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-2-methylpropan-1-one
PubChem CID110420494
Molecular FormulaC21H32ClN3O2
Molecular Weight393.96 g/mol
Exact Mass393.22
IUPAC Name3-(4-chlorophenyl)-1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCCN(CC)CCC(=O)N1CCN(C(=O)C(C)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H32ClN3O2/c1-4-23(5-2)11-10-20(26)24-12-14-25(15-13-24)21(27)17(3)16-18-6-8-19(22)9-7-18/h6-9,17H,4-5,10-16H2,1-3H3
InChIKeyMNVRZXBJTUHKJC-UHFFFAOYSA-N
XLogP2.92
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.96
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 3-(4-chlorophenyl)-1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-2-methylpropan-1-one (CID 110420494) is 3-(4-chlorophenyl)-1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-2-methylpropan-1-one is CCN(CC)CCC(=O)N1CCN(C(=O)C(C)Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-(4-chlorophenyl)-1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-2-methylpropan-1-one?
The InChIKey is MNVRZXBJTUHKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClN3O2/c1-4-23(5-2)11-10-20(26)24-12-14-25(15-13-24)21(27)17(3)16-18-6-8-19(22)9-7-18/h6-9,17H,4-5,10-16H2,1-3H3.
What are the key properties of 3-(4-chlorophenyl)-1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-2-methylpropan-1-one?
3-(4-chlorophenyl)-1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 393.96 g/mol, XLogP of 2.92, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 110420494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).