2-(1-adamantyl)-N-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide

C25H34ClN3O2 — CID 71262878

IUPAC2-(1-adamantyl)-N-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H34ClN3O2/c26-22-3-1-18(2-4-22)17-28-5-7-29(8-6-28)24(31)16-27-23(30)15-25-12-19-9-20(13-25)11-21(10-19)14-25/h1-4,19-21H,5-17H2,(H,27,30)
InChIKeyFJAAWVMHLYYWAT-UHFFFAOYSA-N
MW444.02 g/mol
LogP3.71
Rot. Bonds6

About 2-(1-adamantyl)-N-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide

2-(1-adamantyl)-N-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide (PubChem CID 71262878) has the molecular formula C25H34ClN3O2 and a molecular weight of 444.02 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide
PubChem CID71262878
Molecular FormulaC25H34ClN3O2
Molecular Weight444.02 g/mol
Exact Mass443.23
IUPAC Name2-(1-adamantyl)-N-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H34ClN3O2/c26-22-3-1-18(2-4-22)17-28-5-7-29(8-6-28)24(31)16-27-23(30)15-25-12-19-9-20(13-25)11-21(10-19)14-25/h1-4,19-21H,5-17H2,(H,27,30)
InChIKeyFJAAWVMHLYYWAT-UHFFFAOYSA-N
XLogP3.71
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.02
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide (CID 71262878) is 2-(1-adamantyl)-N-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide is O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-(1-adamantyl)-N-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide?
The InChIKey is FJAAWVMHLYYWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN3O2/c26-22-3-1-18(2-4-22)17-28-5-7-29(8-6-28)24(31)16-27-23(30)15-25-12-19-9-20(13-25)11-21(10-19)14-25/h1-4,19-21H,5-17H2,(H,27,30).
What are the key properties of 2-(1-adamantyl)-N-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide?
2-(1-adamantyl)-N-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide has a molecular weight of 444.02 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide is sourced from PubChem (CID 71262878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).