2-(4-chlorophenyl)-3,3-dimethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanamide

C22H33ClN4O2 — CID 68854526

IUPAC2-(4-chlorophenyl)-3,3-dimethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanamide
SMILESCN1CCC(N2CCN(C(=O)C(C)(C)C(C(N)=O)c3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C22H33ClN4O2/c1-22(2,19(20(24)28)16-4-6-17(23)7-5-16)21(29)27-14-12-26(13-15-27)18-8-10-25(3)11-9-18/h4-7,18-19H,8-15H2,1-3H3,(H2,24,28)
InChIKeyCSEUVJVUPVPYBW-UHFFFAOYSA-N
MW420.99 g/mol
LogP2.17
Rot. Bonds5

About 2-(4-chlorophenyl)-3,3-dimethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanamide

2-(4-chlorophenyl)-3,3-dimethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanamide (PubChem CID 68854526) has the molecular formula C22H33ClN4O2 and a molecular weight of 420.99 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3,3-dimethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3,3-dimethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanamide
PubChem CID68854526
Molecular FormulaC22H33ClN4O2
Molecular Weight420.99 g/mol
Exact Mass420.23
IUPAC Name2-(4-chlorophenyl)-3,3-dimethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanamide
SMILESCN1CCC(N2CCN(C(=O)C(C)(C)C(C(N)=O)c3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C22H33ClN4O2/c1-22(2,19(20(24)28)16-4-6-17(23)7-5-16)21(29)27-14-12-26(13-15-27)18-8-10-25(3)11-9-18/h4-7,18-19H,8-15H2,1-3H3,(H2,24,28)
InChIKeyCSEUVJVUPVPYBW-UHFFFAOYSA-N
XLogP2.17
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.99
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3,3-dimethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanamide?
The IUPAC name of 2-(4-chlorophenyl)-3,3-dimethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanamide (CID 68854526) is 2-(4-chlorophenyl)-3,3-dimethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanamide.
What is the SMILES notation for 2-(4-chlorophenyl)-3,3-dimethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanamide?
The canonical SMILES for 2-(4-chlorophenyl)-3,3-dimethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanamide is CN1CCC(N2CCN(C(=O)C(C)(C)C(C(N)=O)c3ccc(Cl)cc3)CC2)CC1.
What is the InChIKey of 2-(4-chlorophenyl)-3,3-dimethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanamide?
The InChIKey is CSEUVJVUPVPYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33ClN4O2/c1-22(2,19(20(24)28)16-4-6-17(23)7-5-16)21(29)27-14-12-26(13-15-27)18-8-10-25(3)11-9-18/h4-7,18-19H,8-15H2,1-3H3,(H2,24,28).
What are the key properties of 2-(4-chlorophenyl)-3,3-dimethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanamide?
2-(4-chlorophenyl)-3,3-dimethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanamide has a molecular weight of 420.99 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3,3-dimethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanamide is sourced from PubChem (CID 68854526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).